(S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate
TL;DR: (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate (CAS 1164529-01-4) is a chemical compound with molecular formula C21H30N4O4S2 and molecular weight 466.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
Also Known As: (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate, tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
| Molecular Formula | C21H30N4O4S2 |
|---|---|
| Molecular Weight | 466.17 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 157.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 466.17084 |
| Heavy Atoms | 31 |
| Complexity | 590.0 |
Chemical Identifiers
| CAS Number | 1164529-01-4 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(O2)[C@H](CCSC)NC(=O)OC(C)(C)C)C |
| InChIKey | IACSQSPSVDZSPB-INIZCTEOSA-N |
Product Overview
(S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate (CAS 1164529-01-4), with molecular formula C21H30N4O4S2 and molecular weight 466.17 g/mol. IUPAC: tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.
Chemical Property Profile of (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate
Property Insights of (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate
The XLogP value of 3.8 indicates that (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 157.0 Ų indicates high polarity, suggesting (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate has 2 hydrogen bond donor(s) and 8 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 (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate?
The CAS number of (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate is 1164529-01-4.
What is the molecular formula of (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate?
The molecular formula of (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate is C21H30N4O4S2.
What is the molecular weight of (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate?
The molecular weight of (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate is 466.17 g/mol.
Where can I buy (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate?
You can request a quote for (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate?
Yes, KEHONG BIO provides custom synthesis services for (S)-tert-butyl (1-(5-((2-((2,4-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl)carbamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.