![5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene structure](/static/products/1001/1001818-57-0.webp)
5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
TL;DR: 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CAS 1001818-57-0) is a chemical compound with molecular formula C21H28N4OS2 and molecular weight 416.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
Also Known As: 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene, 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-(isopentylthio)-6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine, 2-(3,5-dimethyl-1H-pyrazol-1-yl)-6,6-dimethyl-4-[(3-methylbutyl)sulfanyl]-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine
| Molecular Formula | C21H28N4OS2 |
|---|---|
| Molecular Weight | 416.17 g/mol |
| LogP | 5.48334 |
| Topological Polar Surface Area | 52.83 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 416.17044 |
| Heavy Atoms | 28 |
| Complexity | 1019.2496 |
Chemical Identifiers
| CAS Number | 1001818-57-0 |
|---|---|
| SMILES | CC1=CC(=NN1C2=NC3=C(C4=C(S3)COC(C4)(C)C)C(=N2)SCCC(C)C)C |
Product Overview
5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CAS 1001818-57-0), with molecular formula C21H28N4OS2 and molecular weight 416.17 g/mol. IUPAC: 5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
Chemical Property Profile of 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
Property Insights of 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
The XLogP value of 5.48334 indicates that 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.83 Ų, 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The CAS number of 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is 1001818-57-0.
What is the molecular formula of 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The molecular formula of 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is C21H28N4OS2.
What is the molecular weight of 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The molecular weight of 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is 416.17 g/mol.
Where can I buy 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
You can request a quote for 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
Yes, KEHONG BIO provides custom synthesis services for 5-(3,5-Dimethylpyrazol-1-yl)-12,12-dimethyl-3-(3-methylbutylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.