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

• ChemBase ID: 690151
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C17H18N4OS2/c1-11-14(24-17(18-2)19-11)16(22)21(3)9-13-10-23-15(20-13)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,18,19)
• InChIKey: REWARJNBFPQKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.839029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8400803
• LogD (pH = 7.4): 2.840373
• Log P: 2.8403769
• Molar Refractivity: 108.5813 cm^3
• Polarizability: 37.02837 Å^3
• Polar Surface Area: 58.12 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: 2.05
• LOG S: -3.56
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5