N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase ID: 848077
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: C1(=O)N(CCC1C(=O)NCc1n2c(=NCC2)sc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H18N4O2S/c22-15(19-10-13-11-24-17-18-7-9-21(13)17)14-6-8-20(16(14)23)12-4-2-1-3-5-12/h1-5,11,14H,6-10H2,(H,19,22)
• InChIKey: WBULLDFQYMRCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• Synonyms: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.072988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.034970846
• LogD (pH = 7.4): 0.50320256
• Log P: 0.5171421
• Molar Refractivity: 94.2553 cm^3
• Polarizability: 35.53284 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -3.13
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4