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Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate
TL;DR: Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate (CAS 433255-44-8) is a chemical compound with molecular formula C21H30N4O3S and molecular weight 418.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[(4-carbamoyl-4-piperidin-1-ylpiperidine-1-carbothioyl)amino]benzoate
Also Known As: BAS 04952261, ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate, ethyl 4-(4'-carbamoyl-[1,4'-bipiperidine]-1'-carbothioamido)benzoate, ETHYL 4-({4'-CARBAMOYL-[1,4'-BIPIPERIDINE]-1'-CARBOTHIOYL}AMINO)BENZOATE, ethyl 4-[(4-carbamoyl-4-piperidin-1-ylpiperidine-1-carbothioyl)amino]benzoate
| Molecular Formula | C21H30N4O3S |
|---|---|
| Molecular Weight | 418.20 g/mol |
| LogP | 2.3659 |
| Topological Polar Surface Area | 87.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 418.20386 |
| Heavy Atoms | 29 |
| Complexity | 738.79803 |
Chemical Identifiers
| CAS Number | 433255-44-8 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCC(CC2)(C(=O)N)N3CCCCC3 |
Product Overview
Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate (CAS 433255-44-8), with molecular formula C21H30N4O3S and molecular weight 418.20 g/mol. IUPAC: ethyl 4-[(4-carbamoyl-4-piperidin-1-ylpiperidine-1-carbothioyl)amino]benzoate.
Chemical Property Profile of Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate
Property Insights of Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate
The XLogP value of 2.3659 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate. The TPSA of 87.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate. Following Lipinski's Rule of Five, Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate has 2 hydrogen bond donor(s) and 5 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 Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate?
The CAS number of Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate is 433255-44-8.
What is the molecular formula of Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate?
The molecular formula of Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate is C21H30N4O3S.
What is the molecular weight of Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate?
The molecular weight of Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate is 418.20 g/mol.
Where can I buy Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate?
You can request a quote for Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-{[(4-carbamoyl-4-piperidylpiperidyl)thioxomethyl]amino}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.