N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 820840
• Molecular Formular: C20H23N5O2S
• Molecular Mass: 397.49392
• Monoisotopic Mass: 397.157246
• SMILES: n12c(C(=O)Nc3c(N4CC(CCC4)C)ccc(C(=O)N)c3)csc1nc(c2)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1csc2n1cc(n2)C)C(=O)N
• InChI: InChI=1S/C20H23N5O2S/c1-12-4-3-7-24(9-12)16-6-5-14(18(21)26)8-15(16)23-19(27)17-11-28-20-22-13(2)10-25(17)20/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H2,21,26)(H,23,27)
• InChIKey: CCEACURXZINVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.761434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0998619
• LogD (pH = 7.4): 2.1103764
• Log P: 2.11053
• Molar Refractivity: 123.6355 cm^3
• Polarizability: 40.688816 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -4.92
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 4