N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 817886
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: n12c(C(=O)N(CC3(CO)CCCC3)C)csc1nc(c2)c1ccccc1
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1)C
• InChI: InChI=1S/C20H23N3O2S/c1-22(13-20(14-24)9-5-6-10-20)18(25)17-12-26-19-21-16(11-23(17)19)15-7-3-2-4-8-15/h2-4,7-8,11-12,24H,5-6,9-10,13-14H2,1H3
• InChIKey: PMVTVVNYRNFGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.809661
• LogD (pH = 7.4): 2.811244
• Log P: 2.8112643
• Molar Refractivity: 114.3427 cm^3
• Polarizability: 40.384296 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -4.6
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 5