2-propyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 338725
• Molecular Formular: C12H14N2OS2
• Molecular Mass: 266.38236
• Monoisotopic Mass: 266.05475508
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1cscc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cscc1
• InChI: InChI=1S/C12H14N2OS2/c1-2-3-11-14-10(8-17-11)12(15)13-6-9-4-5-16-7-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,15)
• InChIKey: NEXRADDDCWIYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-propyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-propyl-N-(3-thienylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.529514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8652873
• LogD (pH = 7.4): 2.8652894
• Log P: 2.8652897
• Molar Refractivity: 70.2565 cm^3
• Polarizability: 26.522936 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -3.34
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5