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

• ChemBase ID: 121966
• Molecular Formular: C16H27N3O3S
• Molecular Mass: 341.46888
• Monoisotopic Mass: 341.17731274
• SMILES: o1c(nnc1CCCCCNC(=O)OC(C)(C)C)SCC(=C)C
• Canonical SMILES: CC(=C)CSc1nnc(o1)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27N3O3S/c1-12(2)11-23-15-19-18-13(21-15)9-7-6-8-10-17-14(20)22-16(3,4)5/h1,6-11H2,2-5H3,(H,17,20)
• InChIKey: YVWRTVPDXOUSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-{5-[(2-methylprop-2-en-1-yl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-{5-[(2-methylprop-2-en-1-yl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentyl)carbamate
• Synonyms: tert-butyl (5-(5-((2-methylallyl)thio)-1,3,4-oxadiazol-2-yl)pentyl)carbamate

Database IDs

• PubChem SID: 162216319
• PubChem CID: 1980427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2438293
• LogD (pH = 7.4): 3.2438293
• Log P: 3.2438293
• Molar Refractivity: 94.0395 cm^3
• Polarizability: 35.91366 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.847408