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

• ChemBase ID: 121974
• Molecular Formular: C25H28N4O3S
• Molecular Mass: 464.57982
• Monoisotopic Mass: 464.18821178
• SMILES: c1(oc(nn1)SCc1cc(ccc1)C)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1cccc(c1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28N4O3S/c1-16-8-7-9-17(12-16)15-33-24-29-28-22(31-24)21(27-23(30)32-25(2,3)4)13-18-14-26-20-11-6-5-10-19(18)20/h5-12,14,21,26H,13,15H2,1-4H3,(H,27,30)/t21-/m0/s1
• InChIKey: QHEPQCQGJPOYHC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216327
• PubChem CID: 1852889

CALCULATED PROPERTIES

• Acid pKa: 13.122306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.416154
• LogD (pH = 7.4): 5.4161534
• Log P: 5.416154
• Molar Refractivity: 131.7916 cm^3
• Polarizability: 51.30357 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false