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

• ChemBase ID: 121980
• Molecular Formular: C18H24ClN3O3S
• Molecular Mass: 397.91946
• Monoisotopic Mass: 397.12269032
• SMILES: c1(oc(nn1)SCc1cc(Cl)ccc1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1cccc(c1)Cl)C(C)C
• InChI: InChI=1S/C18H24ClN3O3S/c1-11(2)14(20-16(23)25-18(3,4)5)15-21-22-17(24-15)26-10-12-7-6-8-13(19)9-12/h6-9,11,14H,10H2,1-5H3,(H,20,23)/t14-/m0/s1
• InChIKey: JXWYPWQQLCIPAS-AWEZNQCLSA-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-methylpropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-(5-{[(3-chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)-2-methylpropyl]carbamate
• Synonyms: (S)-tert-butyl (1-(5-((3-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylpropyl)carbamate

Database IDs

• PubChem SID: 162216333
• PubChem CID: 1891115

CALCULATED PROPERTIES

• Acid pKa: 12.629833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.639184
• LogD (pH = 7.4): 4.639182
• Log P: 4.6391845
• Molar Refractivity: 104.8453 cm^3
• Polarizability: 40.34444 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true