5-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 566862
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(c(n2c(n1)scc2)CN1CC(CO)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OCC1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N4O2S/c1-24(11-9-17-6-3-2-4-7-17)21(28)20-19(26-12-13-29-22(26)23-20)15-25-10-5-8-18(14-25)16-27/h2-4,6-7,12-13,18,27H,5,8-11,14-16H2,1H3
• InChIKey: NXBQPOFDKSGWOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: 5-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: 5-{[3-(hydroxymethyl)-1-piperidinyl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41141418
• LogD (pH = 7.4): 1.9349679
• Log P: 2.1718428
• Molar Refractivity: 128.2435 cm^3
• Polarizability: 44.242584 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.41
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7