![4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione structure](/static/products/577/577962-91-5.png)
4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
TL;DR: 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CAS 577962-91-5) is a chemical compound with molecular formula C18H21N3O4S and molecular weight 375.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
Also Known As: 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione, 4-(1,3-benzodioxol-5-yl)-7-hydroxy-1-(pentan-2-yl)-1,2,4,6-tetrahydro-3H-pyrazolo[3,4-e][1,4]thiazepin-3-one, 4-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-(pentan-2-yl)-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
| Molecular Formula | C18H21N3O4S |
|---|---|
| Molecular Weight | 375.13 g/mol |
| LogP | 3.0409 |
| Topological Polar Surface Area | 85.35 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 375.12527 |
| Heavy Atoms | 26 |
| Complexity | 904.32654 |
Chemical Identifiers
| CAS Number | 577962-91-5 |
|---|---|
| SMILES | CCCC(C)N1C2=C(C(SCC(=O)N2)C3=CC4=C(C=C3)OCO4)C(=O)N1 |
Product Overview
4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CAS 577962-91-5), with molecular formula C18H21N3O4S and molecular weight 375.13 g/mol. IUPAC: 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
Chemical Property Profile of 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
Property Insights of 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
The XLogP value of 3.0409 indicates that 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.35 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione. Following Lipinski's Rule of Five, 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The CAS number of 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is 577962-91-5.
What is the molecular formula of 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The molecular formula of 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is C18H21N3O4S.
What is the molecular weight of 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The molecular weight of 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is 375.13 g/mol.
Where can I buy 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
You can request a quote for 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-benzodioxol-5-yl)-1-pentan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.