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

• ChemBase ID: 121976
• Molecular Formular: C24H25ClN4O3S
• Molecular Mass: 484.9983
• Monoisotopic Mass: 484.13358936
• SMILES: c1(oc(nn1)SCc1cc(Cl)ccc1)[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)Cl)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25ClN4O3S/c1-24(2,3)32-22(30)27-20(12-16-13-26-19-10-5-4-9-18(16)19)21-28-29-23(31-21)33-14-15-7-6-8-17(25)11-15/h4-11,13,20,26H,12,14H2,1-3H3,(H,27,30)/t20-/m0/s1
• InChIKey: KNRORKYXNZJFCK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216329
• PubChem CID: 1992720

CALCULATED PROPERTIES

• Acid pKa: 12.820989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5067773
• LogD (pH = 7.4): 5.506776
• Log P: 5.5067773
• Molar Refractivity: 131.5552 cm^3
• Polarizability: 51.40494 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false