tert-butyl N-[(1S)-2-phenyl-1-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate

• ChemBase ID: 120704
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c1(oc(nn1)S)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)S)Cc1ccccc1
• InChI: InChI=1S/C15H19N3O3S/c1-15(2,3)21-13(19)16-11(12-17-18-14(22)20-12)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,19)(H,18,22)/t11-/m0/s1
• InChIKey: YGEHNQHQOLZSLV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-2-phenyl-1-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-2-phenyl-1-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
• Synonyms: (S)-tert-butyl (1-(5-mercapto-1,3,4-oxadiazol-2-yl)-2-phenylethyl)carbamate

Database IDs

• PubChem SID: 162215057
• PubChem CID: 723283

CALCULATED PROPERTIES

• Acid pKa: 7.167619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6393783
• LogD (pH = 7.4): 2.2426233
• Log P: 2.6482656
• Molar Refractivity: 86.253 cm^3
• Polarizability: 32.935528 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true