(E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate
TL;DR: (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate (CAS 709001-63-8) is a chemical compound with molecular formula C24H27N3O4S and molecular weight 453.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
Also Known As: (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate, DIMETHYL 5-[({4-[(E)-3-PHENYL-2-PROPENYL]PIPERAZINO}CARBOTHIOYL)AMINO]ISOPHTHALATE, Dimethyl 5-[(4-cinnamylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate, dimethyl 5-[({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonothioyl)amino]benzene-1,3-dicarboxylate, dimethyl 5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
| Molecular Formula | C24H27N3O4S |
|---|---|
| Molecular Weight | 453.17 g/mol |
| LogP | 3.2876 |
| Topological Polar Surface Area | 71.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 453.17224 |
| Heavy Atoms | 32 |
| Complexity | 951.7438 |
Chemical Identifiers
| CAS Number | 709001-63-8 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)NC(=S)N2CCN(CC2)C/C=C/C3=CC=CC=C3)C(=O)OC |
Product Overview
(E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate (CAS 709001-63-8), with molecular formula C24H27N3O4S and molecular weight 453.17 g/mol. IUPAC: dimethyl 5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate.
Chemical Property Profile of (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate
Property Insights of (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate
The XLogP value of 3.2876 indicates that (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.11 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate. Following Lipinski's Rule of Five, (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate has 1 hydrogen bond donor(s) and 6 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 (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate?
The CAS number of (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate is 709001-63-8.
What is the molecular formula of (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate?
The molecular formula of (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate is C24H27N3O4S.
What is the molecular weight of (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate?
The molecular weight of (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate is 453.17 g/mol.
Where can I buy (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate?
You can request a quote for (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate?
Yes, KEHONG BIO provides custom synthesis services for (E)-dimethyl 5-(4-cinnamylpiperazine-1-carbothioamido)isophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.