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

• ChemBase ID: 786396
• Molecular Formular: C14H14N4OS3
• Molecular Mass: 350.48216
• Monoisotopic Mass: 350.03297409
• SMILES: c1(nc(cs1)CNC(C(=O)Nc1nccs1)C)c1sccc1
• Canonical SMILES: CC(C(=O)Nc1nccs1)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C14H14N4OS3/c1-9(12(19)18-14-15-4-6-21-14)16-7-10-8-22-13(17-10)11-3-2-5-20-11/h2-6,8-9,16H,7H2,1H3,(H,15,18,19)
• InChIKey: OBEDPOGLVBGNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6125398
• LogD (pH = 7.4): 2.8066645
• Log P: 2.8978698
• Molar Refractivity: 99.5212 cm^3
• Polarizability: 34.58075 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.76
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6