ChemDiv1_013885
TL;DR: ChemDiv1_013885 (CAS 451467-19-9) is a chemical compound with molecular formula C28H31N5O5S and molecular weight 549.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
Also Known As: ChemDiv1_013885, F0916-6411, 1'-(3-(benzo[d][1,3]dioxol-5-ylmethyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carbonyl)-[1,4'-bipiperidine]-4'-carboxamide, 1'-{3-[(2H-1,3-benzodioxol-5-yl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carbonyl}-[1,4'-bipiperidine]-4'-carboxamide, 1-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
| Molecular Formula | C28H31N5O5S |
|---|---|
| Molecular Weight | 549.20 g/mol |
| LogP | 2.78209 |
| Topological Polar Surface Area | 122.89 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 549.2046 |
| Heavy Atoms | 39 |
| Complexity | 1566.7876 |
Chemical Identifiers
| CAS Number | 451467-19-9 |
|---|---|
| SMILES | C1CCN(CC1)C2(CCN(CC2)C(=O)C3=CC4=C(C=C3)C(=O)N(C(=S)N4)CC5=CC6=C(C=C5)OCO6)C(=O)N |
Product Overview
ChemDiv1_013885 (CAS 451467-19-9), with molecular formula C28H31N5O5S and molecular weight 549.20 g/mol. IUPAC: 1-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
Chemical Property Profile of ChemDiv1_013885
Property Insights of ChemDiv1_013885
The XLogP value of 2.78209 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv1_013885. The TPSA of 122.89 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_013885. Following Lipinski's Rule of Five, ChemDiv1_013885 has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_013885?
The CAS number of ChemDiv1_013885 is 451467-19-9.
What is the molecular formula of ChemDiv1_013885?
The molecular formula of ChemDiv1_013885 is C28H31N5O5S.
What is the molecular weight of ChemDiv1_013885?
The molecular weight of ChemDiv1_013885 is 549.20 g/mol.
Where can I buy ChemDiv1_013885?
You can request a quote for ChemDiv1_013885 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_013885?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_013885 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.