2,5-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 632835
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(nc(sc1C)C)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: Cc1sc(c(n1)C(=O)NCCCN(c1ccccc1)C)C
• InChI: InChI=1S/C16H21N3OS/c1-12-15(18-13(2)21-12)16(20)17-10-7-11-19(3)14-8-5-4-6-9-14/h4-6,8-9H,7,10-11H2,1-3H3,(H,17,20)
• InChIKey: JQDMVXIGUSNXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2,5-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.166031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.562689
• LogD (pH = 7.4): 2.8262064
• Log P: 2.8308554
• Molar Refractivity: 87.7495 cm^3
• Polarizability: 32.575172 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -3.68
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6