ChemDiv3_012873
TL;DR: ChemDiv3_012873 (CAS 681271-98-7) is a chemical compound with molecular formula C21H22N4OS2 and molecular weight 410.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(dibenzylamino)methyl]-2-sulfanylidene-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
Also Known As: ChemDiv3_012873, BRD-K84895158-001-01-5, F0544-0094, 3-((dibenzylamino)methyl)-2-thioxo-2,3,6,7-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8(5H)-one, 3-[(dibenzylamino)methyl]-2-sulfanylidene-2H,3H,5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
| Molecular Formula | C21H22N4OS2 |
|---|---|
| Molecular Weight | 410.12 g/mol |
| LogP | 3.8734 |
| Topological Polar Surface Area | 39.15 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 410.1235 |
| Heavy Atoms | 28 |
| Complexity | 830.989 |
Chemical Identifiers
| CAS Number | 681271-98-7 |
|---|---|
| SMILES | C1CC(=O)N=C2N(C1)N(C(=S)S2)CN(CC3=CC=CC=C3)CC4=CC=CC=C4 |
Product Overview
ChemDiv3_012873 (CAS 681271-98-7), with molecular formula C21H22N4OS2 and molecular weight 410.12 g/mol. IUPAC: 3-[(dibenzylamino)methyl]-2-sulfanylidene-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
Chemical Property Profile of ChemDiv3_012873
Property Insights of ChemDiv3_012873
The XLogP value of 3.8734 indicates that ChemDiv3_012873 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 39.15 Ų, ChemDiv3_012873 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv3_012873 has 0 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 ChemDiv3_012873?
The CAS number of ChemDiv3_012873 is 681271-98-7.
What is the molecular formula of ChemDiv3_012873?
The molecular formula of ChemDiv3_012873 is C21H22N4OS2.
What is the molecular weight of ChemDiv3_012873?
The molecular weight of ChemDiv3_012873 is 410.12 g/mol.
Where can I buy ChemDiv3_012873?
You can request a quote for ChemDiv3_012873 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_012873?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_012873 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.