VU0227598-4
TL;DR: VU0227598-4 (CAS 1164514-27-5) is a chemical compound with molecular formula C22H20N4O2S and molecular weight 404.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
Also Known As: VU0227598-4, (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile, (2E)-3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile, (E)-3-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-2-(benzo[d]thiazol-2-yl)acrylonitrile, (2E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
| Molecular Formula | C22H20N4O2S |
|---|---|
| Molecular Weight | 404.13 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 89.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 404.1307 |
| Heavy Atoms | 29 |
| Complexity | 656.0 |
Chemical Identifiers
| CAS Number | 1164514-27-5 |
|---|---|
| SMILES | C1CN(CCN1CC2=CC3=C(C=C2)OCO3)/C=C(\C#N)/C4=NC5=CC=CC=C5S4 |
| InChIKey | BQPBTSDVGARJHD-SAPNQHFASA-N |
Product Overview
VU0227598-4 (CAS 1164514-27-5), with molecular formula C22H20N4O2S and molecular weight 404.13 g/mol. IUPAC: (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile.
Chemical Property Profile of VU0227598-4
Property Insights of VU0227598-4
The XLogP value of 3.6 indicates that VU0227598-4 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.9 Ų falls within the moderate polarity range, balancing permeability and solubility for VU0227598-4. Following Lipinski's Rule of Five, VU0227598-4 has 0 hydrogen bond donor(s) and 7 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 VU0227598-4?
The CAS number of VU0227598-4 is 1164514-27-5.
What is the molecular formula of VU0227598-4?
The molecular formula of VU0227598-4 is C22H20N4O2S.
What is the molecular weight of VU0227598-4?
The molecular weight of VU0227598-4 is 404.13 g/mol.
Where can I buy VU0227598-4?
You can request a quote for VU0227598-4 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for VU0227598-4?
Yes, KEHONG BIO provides custom synthesis services for VU0227598-4 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.