2-(ethylamino)-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 572557
• Molecular Formular: C18H20N4OS2
• Molecular Mass: 372.5076
• Monoisotopic Mass: 372.10785328
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C18H20N4OS2/c1-4-19-18-20-12(2)15(25-18)17(23)22(3)10-14-11-24-16(21-14)13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,19,20)
• InChIKey: JSHYJNQKJZTCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-(ethylamino)-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.340368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1968954
• LogD (pH = 7.4): 3.197181
• Log P: 3.1971848
• Molar Refractivity: 113.3299 cm^3
• Polarizability: 38.865105 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -4.12
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6