N-(1,3-thiazol-2-yl)-3-{[1-(thiophen-2-yl)propan-2-yl]amino}propanamide

• ChemBase ID: 751546
• Molecular Formular: C13H17N3OS2
• Molecular Mass: 295.42358
• Monoisotopic Mass: 295.08130418
• SMILES: c1(NC(=O)CCNC(Cc2sccc2)C)nccs1
• Canonical SMILES: CC(Cc1cccs1)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H17N3OS2/c1-10(9-11-3-2-7-18-11)14-5-4-12(17)16-13-15-6-8-19-13/h2-3,6-8,10,14H,4-5,9H2,1H3,(H,15,16,17)
• InChIKey: LAAHIUCEUKVXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)-3-{[1-(thiophen-2-yl)propan-2-yl]amino}propanamide
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)-3-{[1-(thiophen-2-yl)propan-2-yl]amino}propanamide
• Synonyms: 3-{[1-methyl-2-(2-thienyl)ethyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.793588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5266933
• LogD (pH = 7.4): 0.5896142
• Log P: 2.4622114
• Molar Refractivity: 79.2231 cm^3
• Polarizability: 30.08423 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.22
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7