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

• ChemBase ID: 854249
• Molecular Formular: C16H23N3O2S3
• Molecular Mass: 385.56772
• Monoisotopic Mass: 385.09523999
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(Cc2sc(nc2C)C)CCC1
• Canonical SMILES: Cc1nc(c(s1)CN1CCCC(C1)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C16H23N3O2S3/c1-12-15(23-13(2)18-12)11-19-7-3-5-14(10-19)9-17-24(20,21)16-6-4-8-22-16/h4,6,8,14,17H,3,5,7,9-11H2,1-2H3
• InChIKey: FLENIBIDKTZMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.860151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39192593
• LogD (pH = 7.4): 1.3547087
• Log P: 1.7035806
• Molar Refractivity: 98.1859 cm^3
• Polarizability: 38.916473 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -2.86
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5