tert-butyl N-{2-[5-(propan-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl}carbamate

• ChemBase ID: 121962
• Molecular Formular: C12H21N3O3S
• Molecular Mass: 287.37844
• Monoisotopic Mass: 287.13036255
• SMILES: c1(oc(nn1)CCNC(=O)OC(C)(C)C)SC(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1nnc(o1)SC(C)C
• InChI: InChI=1S/C12H21N3O3S/c1-8(2)19-11-15-14-9(17-11)6-7-13-10(16)18-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)
• InChIKey: LHJGJIHGXOOXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[5-(propan-2-ylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[5-(isopropylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl}carbamate
• Synonyms: tert-butyl (2-(5-(isopropylthio)-1,3,4-oxadiazol-2-yl)ethyl)carbamate

Database IDs

• PubChem SID: 162216315
• PubChem CID: 934199

CALCULATED PROPERTIES

• Acid pKa: 14.494916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7610247
• LogD (pH = 7.4): 1.7610247
• Log P: 1.7610247
• Molar Refractivity: 75.8544 cm^3
• Polarizability: 28.905495 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true