N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 656834
• Molecular Formular: C13H16N4O2S2
• Molecular Mass: 324.42174
• Monoisotopic Mass: 324.07146777
• SMILES: n1c(scc1CNC(=O)C(NC(=O)c1sccc1)(C)C)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C13H16N4O2S2/c1-13(2,17-10(18)9-4-3-5-20-9)11(19)15-6-8-7-21-12(14)16-8/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,15,19)(H,17,18)
• InChIKey: SPUOWCWNVHCILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(2-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.835709
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1456034
• LogD (pH = 7.4): 1.1763436
• Log P: 1.1767523
• Molar Refractivity: 82.4062 cm^3
• Polarizability: 30.87614 Å^3
• Polar Surface Area: 97.11 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: 0.43
• LOG S: -1.93
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5