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

• ChemBase ID: 782837
• Molecular Formular: C16H21N3OS2
• Molecular Mass: 335.48744
• Monoisotopic Mass: 335.11260431
• SMILES: c1(nc(cs1)CNC(C(=O)NC1CCCC1)C)c1sccc1
• Canonical SMILES: O=C(C(NCc1csc(n1)c1cccs1)C)NC1CCCC1
• InChI: InChI=1S/C16H21N3OS2/c1-11(15(20)18-12-5-2-3-6-12)17-9-13-10-22-16(19-13)14-7-4-8-21-14/h4,7-8,10-12,17H,2-3,5-6,9H2,1H3,(H,18,20)
• InChIKey: AYEDXYMPOIPUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amino)propanamide
• IUPAC Traditional name: N-cyclopentyl-2-({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amino)propanamide
• Synonyms: N-cyclopentyl-2-({[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.441093
• LogD (pH = 7.4): 2.7621727
• Log P: 2.8919604
• Molar Refractivity: 99.6943 cm^3
• Polarizability: 35.637787 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -3.98
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6