N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 359324
• Molecular Formular: C19H19FN4O2S
• Molecular Mass: 386.4431632
• Monoisotopic Mass: 386.12127509
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O2S/c1-2-23-9-12(6-17(23)25)8-21-18(26)16-11-27-19-22-15(10-24(16)19)13-4-3-5-14(20)7-13/h3-5,7,10-12H,2,6,8-9H2,1H3,(H,21,26)
• InChIKey: CZNLYIKGRRFATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.005374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4510499
• LogD (pH = 7.4): 1.4526284
• Log P: 1.4526485
• Molar Refractivity: 112.289 cm^3
• Polarizability: 38.835815 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.59
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4