dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate
TL;DR: dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate (CAS 708992-96-5) is a chemical compound with molecular formula C18H23N3O6S and molecular weight 409.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-[(4-ethoxycarbonylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate
Also Known As: dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate, DIMETHYL 5-({[4-(ETHOXYCARBONYL)PIPERAZINO]CARBOTHIOYL}AMINO)ISOPHTHALATE, dimethyl 5-[(4-ethoxycarbonylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate, ethyl 4-({[3,5-bis(methoxycarbonyl)phenyl]amino}thioxomethyl)piperazinecarboxy late, dimethyl 5-({[4-(ethoxycarbonyl)piperazin-1-yl]carbonothioyl}amino)benzene-1,3-dicarboxylate
| Molecular Formula | C18H23N3O6S |
|---|---|
| Molecular Weight | 409.13 g/mol |
| LogP | 1.7307 |
| Topological Polar Surface Area | 97.41 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 409.13077 |
| Heavy Atoms | 28 |
| Complexity | 727.43787 |
Chemical Identifiers
| CAS Number | 708992-96-5 |
|---|---|
| SMILES | CCOC(=O)N1CCN(CC1)C(=S)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC |
Product Overview
dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate (CAS 708992-96-5), with molecular formula C18H23N3O6S and molecular weight 409.13 g/mol. IUPAC: dimethyl 5-[(4-ethoxycarbonylpiperazine-1-carbothioyl)amino]benzene-1,3-dicarboxylate.
Chemical Property Profile of dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate
Property Insights of dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate
The XLogP value of 1.7307 suggests moderate lipophilicity, balancing water solubility and membrane permeability for dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate. The TPSA of 97.41 Ų falls within the moderate polarity range, balancing permeability and solubility for dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate. Following Lipinski's Rule of Five, dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate has 1 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 dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate?
The CAS number of dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate is 708992-96-5.
What is the molecular formula of dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate?
The molecular formula of dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate is C18H23N3O6S.
What is the molecular weight of dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate?
The molecular weight of dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate is 409.13 g/mol.
Where can I buy dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate?
You can request a quote for dimethyl 5-(4-(ethoxycarbonyl)piperazine-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 dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate?
Yes, KEHONG BIO provides custom synthesis services for dimethyl 5-(4-(ethoxycarbonyl)piperazine-1-carbothioamido)isophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.