N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 498392
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1nc2n(c1)CCS2)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H20N4O2S/c1-2-15(22-10-12-5-3-4-6-14(12)17(22)24)16(23)19-9-13-11-21-7-8-25-18(21)20-13/h3-6,11,15H,2,7-10H2,1H3,(H,19,23)
• InChIKey: CUVQTNMMIHQCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(1-oxo-3H-isoindol-2-yl)butanamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.202904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7588184
• LogD (pH = 7.4): 1.8003188
• Log P: 1.8008767
• Molar Refractivity: 97.7141 cm^3
• Polarizability: 37.049988 Å^3
• Polar Surface Area: 67.23 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: -0.01
• LOG S: -3.1
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5