N-(2,4-dimethylphenyl)-3-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}propanamide

• ChemBase ID: 761611
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-11(2)19-21-14(5)17(25-19)18(24)20-9-8-16(23)22-15-7-6-12(3)10-13(15)4/h6-7,10-11H,8-9H2,1-5H3,(H,20,24)(H,22,23)
• InChIKey: UYCDQXKCNZKKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}propanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]propanamide
• Synonyms: N-{3-[(2,4-dimethylphenyl)amino]-3-oxopropyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.803351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.512834
• LogD (pH = 7.4): 3.5128913
• Log P: 3.512892
• Molar Refractivity: 102.4029 cm^3
• Polarizability: 38.01479 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -4.58
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6