2-propyl-N-[1-(thiophen-2-yl)propan-2-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 839110
• Molecular Formular: C14H18N2OS2
• Molecular Mass: 294.43552
• Monoisotopic Mass: 294.08605521
• SMILES: c1(nc(sc1)CCC)C(=O)NC(Cc1sccc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(Cc1cccs1)C
• InChI: InChI=1S/C14H18N2OS2/c1-3-5-13-16-12(9-19-13)14(17)15-10(2)8-11-6-4-7-18-11/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,15,17)
• InChIKey: ONPGQMNZHLWNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-N-[1-(thiophen-2-yl)propan-2-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-propyl-N-[1-(thiophen-2-yl)propan-2-yl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[1-methyl-2-(2-thienyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.732814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.702963
• LogD (pH = 7.4): 3.7029653
• Log P: 3.7029653
• Molar Refractivity: 79.3248 cm^3
• Polarizability: 30.190563 Å^3
• Polar Surface Area: 41.99 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: 2.85
• LOG S: -3.78
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6