N'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)ethanediamide

• ChemBase ID: 570990
• Molecular Formular: C14H17N3O3S2
• Molecular Mass: 339.43308
• Monoisotopic Mass: 339.07113342
• SMILES: c1(NC(=O)C(=O)N(Cc2sccc2)CCOC)nc(cs1)C
• Canonical SMILES: COCCN(C(=O)C(=O)Nc1scc(n1)C)Cc1cccs1
• InChI: InChI=1S/C14H17N3O3S2/c1-10-9-22-14(15-10)16-12(18)13(19)17(5-6-20-2)8-11-4-3-7-21-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16,18)
• InChIKey: IQGSOOLSQSUQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)ethanediamide
• IUPAC Traditional name: N'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)ethanediamide
• Synonyms: N-(2-methoxyethyl)-N'-(4-methyl-1,3-thiazol-2-yl)-N-(2-thienylmethyl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.875736
• LogD (pH = 7.4): 1.8745513
• Log P: 1.8757517
• Molar Refractivity: 86.1507 cm^3
• Polarizability: 32.39781 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.76
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7