![methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate structure](/static/products/5164/516457-92-4.webp)
methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate
TL;DR: methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate (CAS 516457-92-4) is a chemical compound with molecular formula C22H25N3O4S and molecular weight 427.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
Also Known As: methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate, AJ-292/42034379, methyl 2-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate, methyl 2-(4-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbothioamido)phenyl)acetate, methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonothioyl}amino)phenyl]acetate
| Molecular Formula | C22H25N3O4S |
|---|---|
| Molecular Weight | 427.16 g/mol |
| LogP | 2.6454 |
| Topological Polar Surface Area | 63.27 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 427.1566 |
| Heavy Atoms | 30 |
| Complexity | 911.0987 |
Chemical Identifiers
| CAS Number | 516457-92-4 |
|---|---|
| SMILES | COC(=O)CC1=CC=C(C=C1)NC(=S)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4 |
Product Overview
methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate (CAS 516457-92-4), with molecular formula C22H25N3O4S and molecular weight 427.16 g/mol. IUPAC: methyl 2-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate.
Chemical Property Profile of methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate
Property Insights of methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate
The XLogP value of 2.6454 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate. The TPSA of 63.27 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate. Following Lipinski's Rule of Five, methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate 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 methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate?
The CAS number of methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate is 516457-92-4.
What is the molecular formula of methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate?
The molecular formula of methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate is C22H25N3O4S.
What is the molecular weight of methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate?
The molecular weight of methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate is 427.16 g/mol.
Where can I buy methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate?
You can request a quote for methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate?
Yes, KEHONG BIO provides custom synthesis services for methyl [4-({[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbothioyl}amino)phenyl]acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.