(S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
TL;DR: (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate (CAS 1164501-52-3) is a chemical compound with molecular formula C21H28N4O4S and molecular weight 432.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl (2S)-2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
Also Known As: (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate, tert-butyl (2S)-2-[5-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate, tert-butyl (2S)-2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
| Molecular Formula | C21H28N4O4S |
|---|---|
| Molecular Weight | 432.18 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 432.18314 |
| Heavy Atoms | 30 |
| Complexity | 614.0 |
Chemical Identifiers
| CAS Number | 1164501-52-3 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C(O2)[C@@H]3CCCN3C(=O)OC(C)(C)C |
| InChIKey | QCKSXHOIXVKAHA-INIZCTEOSA-N |
Product Overview
(S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate (CAS 1164501-52-3), with molecular formula C21H28N4O4S and molecular weight 432.18 g/mol. IUPAC: tert-butyl (2S)-2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.
Chemical Property Profile of (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
Property Insights of (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
The XLogP value of 3.5 indicates that (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 123.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate. Following Lipinski's Rule of Five, (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate 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 (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The CAS number of (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is 1164501-52-3.
What is the molecular formula of (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The molecular formula of (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is C21H28N4O4S.
What is the molecular weight of (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The molecular weight of (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is 432.18 g/mol.
Where can I buy (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
You can request a quote for (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate 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 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.