ChemDiv1_022429
TL;DR: ChemDiv1_022429 (CAS 399001-72-0) is a chemical compound with molecular formula C19H21N3OS and molecular weight 339.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
Also Known As: ChemDiv1_022429, BAS 13121747, F0836-0005, N-benzyl-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(4H)-carbothioamide, N-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbothioamide
| Molecular Formula | C19H21N3OS |
|---|---|
| Molecular Weight | 339.14 g/mol |
| LogP | 2.3421 |
| Topological Polar Surface Area | 37.27 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 339.14053 |
| Heavy Atoms | 24 |
| Complexity | 801.7592 |
Chemical Identifiers
| CAS Number | 399001-72-0 |
|---|---|
| SMILES | C1C2CN(CC1C3=CC=CC(=O)N3C2)C(=S)NCC4=CC=CC=C4 |
Product Overview
ChemDiv1_022429 (CAS 399001-72-0), with molecular formula C19H21N3OS and molecular weight 339.14 g/mol. IUPAC: N-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.
Chemical Property Profile of ChemDiv1_022429
Property Insights of ChemDiv1_022429
The XLogP value of 2.3421 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_022429. With a topological polar surface area (TPSA) of 37.27 Ų, ChemDiv1_022429 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv1_022429 has 1 hydrogen bond donor(s) and 2 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 ChemDiv1_022429?
The CAS number of ChemDiv1_022429 is 399001-72-0.
What is the molecular formula of ChemDiv1_022429?
The molecular formula of ChemDiv1_022429 is C19H21N3OS.
What is the molecular weight of ChemDiv1_022429?
The molecular weight of ChemDiv1_022429 is 339.14 g/mol.
Where can I buy ChemDiv1_022429?
You can request a quote for ChemDiv1_022429 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_022429?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_022429 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.