N-[3-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 688559
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1cc(N(C(=O)C)C)ccc1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)Nc1cccc(c1)N(C(=O)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-11(17-12(2)25-13(3)19-17)21(5)18(24)20-15-8-7-9-16(10-15)22(6)14(4)23/h7-11H,1-6H3,(H,20,24)
• InChIKey: QEIUWHLWGIYNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: N-[3-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: N-[3-({[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.225689
• LogD (pH = 7.4): 2.2289245
• Log P: 2.2289667
• Molar Refractivity: 100.6597 cm^3
• Polarizability: 37.65661 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -3.2
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4