tert-butyl N-[(1S)-1-(5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate

• ChemBase ID: 121978
• Molecular Formular: C24H24Cl2N4O3S
• Molecular Mass: 519.44336
• Monoisotopic Mass: 518.09461701
• SMILES: c1(oc(nn1)SCc1c(Cl)cccc1Cl)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1c(Cl)cccc1Cl)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24Cl2N4O3S/c1-24(2,3)33-22(31)28-20(11-14-12-27-19-10-5-4-7-15(14)19)21-29-30-23(32-21)34-13-16-17(25)8-6-9-18(16)26/h4-10,12,20,27H,11,13H2,1-3H3,(H,28,31)/t20-/m0/s1
• InChIKey: BVXYFZFPACOULF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-(5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-(5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
• Synonyms: (S)-tert-butyl (1-(5-((2,6-dichlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl)carbamate

Database IDs

• PubChem SID: 162216331
• PubChem CID: 1892436

CALCULATED PROPERTIES

• Acid pKa: 12.023834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.1108217
• LogD (pH = 7.4): 6.110813
• Log P: 6.110822
• Molar Refractivity: 136.36 cm^3
• Polarizability: 53.30202 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false