tert-butyl N-{5-[5-(butylsulfanyl)-1,3,4-oxadiazol-2-yl]pentyl}carbamate

• ChemBase ID: 121965
• Molecular Formular: C16H29N3O3S
• Molecular Mass: 343.48476
• Monoisotopic Mass: 343.1929628
• SMILES: o1c(nnc1CCCCCNC(=O)OC(C)(C)C)SCCCC
• Canonical SMILES: CCCCSc1nnc(o1)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H29N3O3S/c1-5-6-12-23-15-19-18-13(21-15)10-8-7-9-11-17-14(20)22-16(2,3)4/h5-12H2,1-4H3,(H,17,20)
• InChIKey: SVBQRMIOTWOYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{5-[5-(butylsulfanyl)-1,3,4-oxadiazol-2-yl]pentyl}carbamate
• IUPAC Traditional name: tert-butyl N-{5-[5-(butylsulfanyl)-1,3,4-oxadiazol-2-yl]pentyl}carbamate
• Synonyms: tert-butyl (5-(5-(butylthio)-1,3,4-oxadiazol-2-yl)pentyl)carbamate

Database IDs

• PubChem SID: 162216318
• PubChem CID: 662652

CALCULATED PROPERTIES

• Acid pKa: 14.849956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5931172
• LogD (pH = 7.4): 3.5931172
• Log P: 3.5931172
• Molar Refractivity: 94.4684 cm^3
• Polarizability: 36.15888 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true