N-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 754500
• Molecular Formular: C22H23N5O2S
• Molecular Mass: 421.51532
• Monoisotopic Mass: 421.157246
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H23N5O2S/c1-14-19(27-9-10-30-22(27)24-14)21(29)26-8-4-5-15(13-26)12-23-20(28)18-11-16-6-2-3-7-17(16)25-18/h2-3,6-7,9-11,15,25H,4-5,8,12-13H2,1H3,(H,23,28)
• InChIKey: KYPRXVYYHIPDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• Synonyms: N-({1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3706875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5469016
• LogD (pH = 7.4): 1.5477194
• Log P: 1.5477339
• Molar Refractivity: 128.0325 cm^3
• Polarizability: 44.54067 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -6.51
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 4