tert-butyl N-[(1R)-1-[5-({[(2-ethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate

• ChemBase ID: 121959
• Molecular Formular: C19H26N4O4S
• Molecular Mass: 406.49914
• Monoisotopic Mass: 406.16747633
• SMILES: c1(oc(nn1)SCC(=O)Nc1c(CC)cccc1)[C@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: CCc1ccccc1NC(=O)CSc1nnc(o1)[C@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H26N4O4S/c1-6-13-9-7-8-10-14(13)21-15(24)11-28-18-23-22-16(26-18)12(2)20-17(25)27-19(3,4)5/h7-10,12H,6,11H2,1-5H3,(H,20,25)(H,21,24)/t12-/m1/s1
• InChIKey: ZHOXHAXUAUUEOL-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-[5-({[(2-ethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-[5-({[(2-ethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
• Synonyms: (R)-tert-butyl (1-(5-((2-((2-ethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate

Database IDs

• PubChem SID: 162216312
• PubChem CID: 6586065

CALCULATED PROPERTIES

• Acid pKa: 12.607034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0858905
• LogD (pH = 7.4): 3.0858881
• Log P: 3.0858905
• Molar Refractivity: 110.5348 cm^3
• Polarizability: 41.45126 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true