N-{[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 459774
• Molecular Formular: C14H17N3O4S2
• Molecular Mass: 355.43248
• Monoisotopic Mass: 355.06604804
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)c2ocnc2)CCC1
• Canonical SMILES: O=C(c1cnco1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H17N3O4S2/c18-14(12-8-15-10-21-12)17-5-1-3-11(9-17)7-16-23(19,20)13-4-2-6-22-13/h2,4,6,8,10-11,16H,1,3,5,7,9H2
• InChIKey: ZUDJHVUHASSRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(1,3-oxazol-5-ylcarbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Log P: 0.22131546
• Molar Refractivity: 85.0772 cm^3
• Polarizability: 33.204838 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.798524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22112186
• LogD (pH = 7.4): 0.20627849

供应商提供(Chembridge)

• Log P: -0.59
• LOG S: -2.6
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1