tert-butyl N-[5-(5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pentyl]carbamate

• ChemBase ID: 122546
• Molecular Formular: C19H25ClFN3O3S
• Molecular Mass: 429.9365032
• Monoisotopic Mass: 429.12891858
• SMILES: c1(oc(nn1)CCCCCNC(=O)OC(C)(C)C)SCc1c(F)cccc1Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCCc1nnc(o1)SCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H25ClFN3O3S/c1-19(2,3)27-17(25)22-11-6-4-5-10-16-23-24-18(26-16)28-12-13-14(20)8-7-9-15(13)21/h7-9H,4-6,10-12H2,1-3H3,(H,22,25)
• InChIKey: LIUHQOMOXBHHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pentyl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pentyl]carbamate
• Synonyms: tert-butyl (5-(5-((2-chloro-6-fluorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pentyl)carbamate

Database IDs

• PubChem SID: 162216899
• PubChem CID: 1864967

CALCULATED PROPERTIES

• Acid pKa: 14.847113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.740438
• LogD (pH = 7.4): 4.740438
• Log P: 4.740438
• Molar Refractivity: 110.2286 cm^3
• Polarizability: 41.845337 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true