N-(5-cyano-1,3-thiazol-2-yl)-4-{[methyl(oxan-4-yl)amino]methyl}benzamide

• ChemBase ID: 625098
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(NC(=O)c2ccc(CN(C3CCOCC3)C)cc2)ncc(s1)C#N
• Canonical SMILES: CN(C1CCOCC1)Cc1ccc(cc1)C(=O)Nc1ncc(s1)C#N
• InChI: InChI=1S/C18H20N4O2S/c1-22(15-6-8-24-9-7-15)12-13-2-4-14(5-3-13)17(23)21-18-20-11-16(10-19)25-18/h2-5,11,15H,6-9,12H2,1H3,(H,20,21,23)
• InChIKey: JVHCCUKAQVMFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyano-1,3-thiazol-2-yl)-4-{[methyl(oxan-4-yl)amino]methyl}benzamide
• IUPAC Traditional name: N-(5-cyano-1,3-thiazol-2-yl)-4-{[methyl(oxan-4-yl)amino]methyl}benzamide
• Synonyms: N-(5-cyano-1,3-thiazol-2-yl)-4-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.052119
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0073038
• LogD (pH = 7.4): 0.45436567
• Log P: 2.2992918
• Molar Refractivity: 98.7971 cm^3
• Polarizability: 36.97044 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.9
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5