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

• ChemBase ID: 864462
• Molecular Formular: C17H23N3O3S3
• Molecular Mass: 413.57782
• Monoisotopic Mass: 413.09015461
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)Cc2sc(nc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H23N3O3S3/c1-12-15(25-13(2)19-12)9-16(21)20-7-3-5-14(11-20)10-18-26(22,23)17-6-4-8-24-17/h4,6,8,14,18H,3,5,7,9-11H2,1-2H3
• InChIKey: DOVNUVBDYQKQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3831818
• LogD (pH = 7.4): 1.3701948
• Log P: 1.3852555
• Molar Refractivity: 102.5664 cm^3
• Polarizability: 40.496716 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -4.42
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5