5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide

• ChemBase ID: 858800
• Molecular Formular: C19H19N3O2S2
• Molecular Mass: 385.50306
• Monoisotopic Mass: 385.09186886
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2sc(cc2)C(=O)C)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O2S2/c1-12(23)15-8-9-17(25-15)18(24)20-13-5-4-10-22(11-13)19-21-14-6-2-3-7-16(14)26-19/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,20,24)
• InChIKey: JAIPDVOBOKNHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]thiophene-2-carboxamide
• Synonyms: 5-acetyl-N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3797455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8498774
• LogD (pH = 7.4): 3.8503296
• Log P: 3.8503356
• Molar Refractivity: 103.3827 cm^3
• Polarizability: 40.08894 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -6.06
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4