NPE653
TL;DR: NPE653 (CAS 354540-59-3) is a chemical compound with molecular formula C20H19N5O4S and molecular weight 425.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Also Known As: NPE653, BIM-0027919.P001, 3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine, 3-(butylsulfanyl)-6-(2-{5-nitro-2-furyl}vinyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine, 3-(BUTYLSULFANYL)-6-[(E)-2-(5-NITRO-2-FURYL)-1-ETHENYL]-6,7-DIHYDRO[1,2,4]TRIAZINO[5,6-D][3,1]BENZOXAZEPINE
| Molecular Formula | C20H19N5O4S |
|---|---|
| Molecular Weight | 425.12 g/mol |
| LogP | 4.7758 |
| Topological Polar Surface Area | 116.21 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 425.11578 |
| Heavy Atoms | 30 |
| Complexity | 1084.5637 |
Chemical Identifiers
| CAS Number | 354540-59-3 |
|---|---|
| SMILES | CCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)/C=C/C4=CC=C(O4)[N+](=O)[O-])N=N1 |
Product Overview
NPE653 (CAS 354540-59-3), with molecular formula C20H19N5O4S and molecular weight 425.12 g/mol. IUPAC: 3-butylsulfanyl-6-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
Chemical Property Profile of NPE653
Property Insights of NPE653
The XLogP value of 4.7758 indicates that NPE653 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.21 Ų falls within the moderate polarity range, balancing permeability and solubility for NPE653. Following Lipinski's Rule of Five, NPE653 has 1 hydrogen bond donor(s) and 9 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 NPE653?
The CAS number of NPE653 is 354540-59-3.
What is the molecular formula of NPE653?
The molecular formula of NPE653 is C20H19N5O4S.
What is the molecular weight of NPE653?
The molecular weight of NPE653 is 425.12 g/mol.
Where can I buy NPE653?
You can request a quote for NPE653 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NPE653?
Yes, KEHONG BIO provides custom synthesis services for NPE653 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.