N-[(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide

• ChemBase ID: 561253
• Molecular Formular: C16H24N4O3S2
• Molecular Mass: 384.51676
• Monoisotopic Mass: 384.12898265
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(Cc2nc(on2)C(C)C)CCC1
• Canonical SMILES: CC(c1onc(n1)CN1CCCC(C1)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C16H24N4O3S2/c1-12(2)16-18-14(19-23-16)11-20-7-3-5-13(10-20)9-17-25(21,22)15-6-4-8-24-15/h4,6,8,12-13,17H,3,5,7,9-11H2,1-2H3
• InChIKey: ADDRMDSASGXPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2317867
• LogD (pH = 7.4): 2.515176
• Log P: 2.5362043
• Molar Refractivity: 97.9301 cm^3
• Polarizability: 38.21066 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -2.68
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6