tert-butyl N-[(1S)-3-methyl-1-(5-{[(3-methylphenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)butyl]carbamate

• ChemBase ID: 121967
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: c1(oc(nn1)SCc1cc(ccc1)C)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](c1nnc(o1)SCc1cccc(c1)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H29N3O3S/c1-13(2)10-16(21-18(24)26-20(4,5)6)17-22-23-19(25-17)27-12-15-9-7-8-14(3)11-15/h7-9,11,13,16H,10,12H2,1-6H3,(H,21,24)/t16-/m0/s1
• InChIKey: YSXWURXGUGOJFQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-3-methyl-1-(5-{[(3-methylphenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)butyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-3-methyl-1-(5-{[(3-methylphenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)butyl]carbamate
• Synonyms: (S)-tert-butyl (3-methyl-1-(5-((3-methylbenzyl)thio)-1,3,4-oxadiazol-2-yl)butyl)carbamate

Database IDs

• PubChem SID: 162216320
• PubChem CID: 2018954

CALCULATED PROPERTIES

• Acid pKa: 13.070497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.915176
• LogD (pH = 7.4): 4.915175
• Log P: 4.915176
• Molar Refractivity: 109.7597 cm^3
• Polarizability: 42.0444 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true