2-[(1-acetylpiperidin-4-yl)oxy]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methoxybenzamide

• ChemBase ID: 314997
• Molecular Formular: C21H26N4O4S
• Molecular Mass: 430.52054
• Monoisotopic Mass: 430.16747633
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nc2n(c1)CCS2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H26N4O4S/c1-14(26)24-7-5-16(6-8-24)29-19-4-3-17(28-2)11-18(19)20(27)22-12-15-13-25-9-10-30-21(25)23-15/h3-4,11,13,16H,5-10,12H2,1-2H3,(H,22,27)
• InChIKey: VQFASAQETMDZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methoxybenzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5406885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7362895
• LogD (pH = 7.4): 0.77777064
• Log P: 0.77832794
• Molar Refractivity: 115.0901 cm^3
• Polarizability: 43.966232 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -4.49
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5