N-(3-chloro-4-propanamidophenyl)-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase ID: 624349
• Molecular Formular: C14H15ClN4O2S
• Molecular Mass: 338.8125
• Monoisotopic Mass: 338.06042442
• SMILES: c1(nc(sc1)NC)C(=O)Nc1cc(c(NC(=O)CC)cc1)Cl
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1csc(n1)NC
• InChI: InChI=1S/C14H15ClN4O2S/c1-3-12(20)18-10-5-4-8(6-9(10)15)17-13(21)11-7-22-14(16-2)19-11/h4-7H,3H2,1-2H3,(H,16,19)(H,17,21)(H,18,20)
• InChIKey: LENNATKKMUEYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-propanamidophenyl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-propanamidophenyl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• Synonyms: N-[3-chloro-4-(propionylamino)phenyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.127933
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8090844
• LogD (pH = 7.4): 2.8090155
• Log P: 2.8090928
• Molar Refractivity: 90.3897 cm^3
• Polarizability: 32.411865 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.31
• LOG S: -3.65
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5