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

• ChemBase ID: 121963
• Molecular Formular: C13H23N3O3S
• Molecular Mass: 301.40502
• Monoisotopic Mass: 301.14601261
• SMILES: o1c(nnc1CCNC(=O)OC(C)(C)C)SCCCC
• Canonical SMILES: CCCCSc1nnc(o1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23N3O3S/c1-5-6-9-20-12-16-15-10(18-12)7-8-14-11(17)19-13(2,3)4/h5-9H2,1-4H3,(H,14,17)
• InChIKey: WEZDGFSYNKHLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216316
• PubChem CID: 2006860

CALCULATED PROPERTIES

• Acid pKa: 14.418764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4153187
• LogD (pH = 7.4): 2.4153187
• Log P: 2.4153187
• Molar Refractivity: 80.5114 cm^3
• Polarizability: 30.735079 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true