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

• ChemBase ID: 121964
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: o1c(nnc1CCNC(=O)OC(C)(C)C)SCC(=C)C
• Canonical SMILES: CC(=C)CSc1nnc(o1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O3S/c1-9(2)8-20-12-16-15-10(18-12)6-7-14-11(17)19-13(3,4)5/h1,6-8H2,2-5H3,(H,14,17)
• InChIKey: WGUZKKQHFABSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216317
• PubChem CID: 663259

CALCULATED PROPERTIES

• Acid pKa: 14.538915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0660307
• LogD (pH = 7.4): 2.0660307
• Log P: 2.0660307
• Molar Refractivity: 80.0825 cm^3
• Polarizability: 30.488176 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true