1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-4-amine

• ChemBase ID: 420140
• Molecular Formular: C21H27N5O2S3
• Molecular Mass: 477.66638
• Monoisotopic Mass: 477.13268813
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCc3nc(sc3)c3sccc3)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C21H27N5O2S3/c1-25(2)31(27,28)24-17-5-7-19(8-6-17)26-11-9-16(10-12-26)22-14-18-15-30-21(23-18)20-4-3-13-29-20/h3-8,13,15-16,22,24H,9-12,14H2,1-2H3
• InChIKey: WYXNIMVRSFFBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-4-amine
• Synonyms: N,N-dimethyl-N'-{4-[4-({[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)-1-piperidinyl]phenyl}sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05765
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.36644146
• LogD (pH = 7.4): 1.3781465
• Log P: 2.3561409
• Molar Refractivity: 137.1846 cm^3
• Polarizability: 50.159218 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.26
• LOG S: -5.84
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6