2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase ID: 753043
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H20N4OS/c25-19(10-14-12-24-7-8-26-20(24)22-14)21-11-13-5-6-18-16(9-13)15-3-1-2-4-17(15)23-18/h5-9,12,23H,1-4,10-11H2,(H,21,25)
• InChIKey: FYYZAAJNVXSAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)acetamide
• Synonyms: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2595713
• LogD (pH = 7.4): 3.272992
• Log P: 3.2731657
• Molar Refractivity: 114.3797 cm^3
• Polarizability: 39.968056 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.03
• LOG S: -6.4
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4