MixCom3_000054
TL;DR: MixCom3_000054 (CAS 439121-73-0) is a chemical compound with molecular formula C21H19N5O2S and molecular weight 405.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-4-carboxamide
Also Known As: MixCom3_000054, ChemDiv1_028902, VU0512524-1, F3168-1694, 1-{9-sulfanylidene-8,10,17-triazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),2,4,6,11(16),12,14-heptaene-5-carbonyl}piperidine-4-carboxamide
| Molecular Formula | C21H19N5O2S |
|---|---|
| Molecular Weight | 405.13 g/mol |
| LogP | 3.03579 |
| Topological Polar Surface Area | 96.49 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 405.12595 |
| Heavy Atoms | 29 |
| Complexity | 1347.9576 |
Chemical Identifiers
| CAS Number | 439121-73-0 |
|---|---|
| SMILES | C1CN(CCC1C(=O)N)C(=O)C2=CC3=C(C=C2)C4=NC5=CC=CC=C5N4C(=S)N3 |
Product Overview
MixCom3_000054 (CAS 439121-73-0), with molecular formula C21H19N5O2S and molecular weight 405.13 g/mol. IUPAC: 1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-4-carboxamide.
Chemical Property Profile of MixCom3_000054
Property Insights of MixCom3_000054
The XLogP value of 3.03579 indicates that MixCom3_000054 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.49 Ų falls within the moderate polarity range, balancing permeability and solubility for MixCom3_000054. Following Lipinski's Rule of Five, MixCom3_000054 has 2 hydrogen bond donor(s) and 4 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 MixCom3_000054?
The CAS number of MixCom3_000054 is 439121-73-0.
What is the molecular formula of MixCom3_000054?
The molecular formula of MixCom3_000054 is C21H19N5O2S.
What is the molecular weight of MixCom3_000054?
The molecular weight of MixCom3_000054 is 405.13 g/mol.
Where can I buy MixCom3_000054?
You can request a quote for MixCom3_000054 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for MixCom3_000054?
Yes, KEHONG BIO provides custom synthesis services for MixCom3_000054 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.