N-[(2-chlorophenyl)methyl]-3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)propanamide

• ChemBase ID: 442438
• Molecular Formular: C21H23ClN4O2S
• Molecular Mass: 430.95092
• Monoisotopic Mass: 430.12302468
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C21H23ClN4O2S/c22-17-6-2-1-5-16(17)12-23-19(27)8-7-15-4-3-9-25(13-15)20(28)18-14-26-10-11-29-21(26)24-18/h1-2,5-6,10-11,14-15H,3-4,7-9,12-13H2,(H,23,27)
• InChIKey: WPLMFKFILGKYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0065475
• LogD (pH = 7.4): 3.006579
• Log P: 3.0065792
• Molar Refractivity: 125.6295 cm^3
• Polarizability: 43.382282 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -6.0
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 6