3-[(2-fluorophenyl)formamido]-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)propanamide

• ChemBase ID: 645311
• Molecular Formular: C17H17FN4O2S
• Molecular Mass: 360.4058832
• Monoisotopic Mass: 360.10562502
• SMILES: c12nc(cn1ccs2)C(NC(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scc2)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H17FN4O2S/c1-11(14-10-22-8-9-25-17(22)21-14)20-15(23)6-7-19-16(24)12-4-2-3-5-13(12)18/h2-5,8-11H,6-7H2,1H3,(H,19,24)(H,20,23)
• InChIKey: QDYIYYWTIRMFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)propanamide
• Synonyms: 2-fluoro-N-{3-[(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amino]-3-oxopropyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.54447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5081096
• LogD (pH = 7.4): 1.5165957
• Log P: 1.5167078
• Molar Refractivity: 103.7911 cm^3
• Polarizability: 34.581924 Å^3
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.89
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 6