N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase ID: 529474
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c12nc(cn1ccs2)CNC(=O)CCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(NCc1cn2c(n1)scc2)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-8-13(2)18(14(3)9-12)22-17(25)5-4-16(24)20-10-15-11-23-6-7-26-19(23)21-15/h6-9,11H,4-5,10H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: XIXIEXKJNMNANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-N'-(2,4,6-trimethylphenyl)succinamide
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N'-mesitylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.694668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6088352
• LogD (pH = 7.4): 2.61864
• Log P: 2.6187665
• Molar Refractivity: 115.2016 cm^3
• Polarizability: 38.491703 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: 1.42
• LOG S: -3.11
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 6