2-[3-(thiophene-2-sulfonamidomethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 555199
• Molecular Formular: C14H18N4O3S3
• Molecular Mass: 386.51272
• Monoisotopic Mass: 386.05410346
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(c2nc(cs2)C(=O)N)CCC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H18N4O3S3/c15-13(19)11-9-23-14(17-11)18-5-1-3-10(8-18)7-16-24(20,21)12-4-2-6-22-12/h2,4,6,9-10,16H,1,3,5,7-8H2,(H2,15,19)
• InChIKey: BYRWQNNEEOLPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(thiophene-2-sulfonamidomethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[3-(thiophene-2-sulfonamidomethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-(3-{[(2-thienylsulfonyl)amino]methyl}piperidin-1-yl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798522
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7488132
• LogD (pH = 7.4): 1.7339709
• Log P: 1.7490078
• Molar Refractivity: 93.4352 cm^3
• Polarizability: 36.147232 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -3.24
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5