tert-butyl N-[(1S)-1-[5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate

• ChemBase ID: 121954
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: c1(oc(nn1)SC)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CSc1nnc(o1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21N3O3S/c1-16(2,3)22-14(20)17-12(10-11-8-6-5-7-9-11)13-18-19-15(21-13)23-4/h5-9,12H,10H2,1-4H3,(H,17,20)/t12-/m0/s1
• InChIKey: KCULAJCIZKDWRY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216307
• PubChem CID: 936998

CALCULATED PROPERTIES

• Acid pKa: 12.943333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1832755
• LogD (pH = 7.4): 3.1832745
• Log P: 3.1832755
• Molar Refractivity: 91.0021 cm^3
• Polarizability: 34.77254 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true