N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase ID: 590065
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c12nc(cn1ccs2)C(NC(=O)CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scc2)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H20N4OS/c1-13(16-11-22-8-9-24-18(22)20-16)19-17(23)12-21-7-6-14-4-2-3-5-15(14)10-21/h2-5,8-9,11,13H,6-7,10,12H2,1H3,(H,19,23)
• InChIKey: ZYJKASCBDVONKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6597327
• LogD (pH = 7.4): 1.9329264
• Log P: 2.043962
• Molar Refractivity: 106.7525 cm^3
• Polarizability: 36.37901 Å^3
• Polar Surface Area: 49.64 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: 3.54
• LOG S: -4.71
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 4