ChemDiv2_006564
TL;DR: ChemDiv2_006564 (CAS 852046-84-5) is a chemical compound with molecular formula C22H18N6O5S and molecular weight 478.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Also Known As: ChemDiv2_006564, IDI1_005279, F0648-0052, N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide, N-(2H-1,3-benzodioxol-5-yl)-2-({5-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
| Molecular Formula | C22H18N6O5S |
|---|---|
| Molecular Weight | 478.11 g/mol |
| LogP | 1.6942 |
| Topological Polar Surface Area | 143.99 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 478.10593 |
| Heavy Atoms | 34 |
| Complexity | 1434.3893 |
Chemical Identifiers
| CAS Number | 852046-84-5 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)NC(=O)CSC3=NN=C(N3C4=CC=CC=C4)CC5=CC(=O)NC(=O)N5 |
Product Overview
ChemDiv2_006564 (CAS 852046-84-5), with molecular formula C22H18N6O5S and molecular weight 478.11 g/mol. IUPAC: N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
Chemical Property Profile of ChemDiv2_006564
Property Insights of ChemDiv2_006564
The XLogP value of 1.6942 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_006564. The TPSA of 143.99 Ų indicates high polarity, suggesting ChemDiv2_006564 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ChemDiv2_006564 has 3 hydrogen bond donor(s) and 8 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 ChemDiv2_006564?
The CAS number of ChemDiv2_006564 is 852046-84-5.
What is the molecular formula of ChemDiv2_006564?
The molecular formula of ChemDiv2_006564 is C22H18N6O5S.
What is the molecular weight of ChemDiv2_006564?
The molecular weight of ChemDiv2_006564 is 478.11 g/mol.
Where can I buy ChemDiv2_006564?
You can request a quote for ChemDiv2_006564 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_006564?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_006564 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.