N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 863642
• Molecular Formular: C16H11N5OS3
• Molecular Mass: 385.48644
• Monoisotopic Mass: 385.012573
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H11N5OS3/c22-14(11-9-25-15(21-11)12-3-1-6-23-12)19-7-10-8-24-16(20-10)13-17-4-2-5-18-13/h1-6,8-9H,7H2,(H,19,22)
• InChIKey: HVSRDCNKYVRDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9370995
• LogD (pH = 7.4): 2.9370995
• Log P: 2.9370995
• Molar Refractivity: 128.2006 cm^3
• Polarizability: 37.044456 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -4.07
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5