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

• ChemBase ID: 768024
• Molecular Formular: C13H17N3OS2
• Molecular Mass: 295.42358
• Monoisotopic Mass: 295.08130418
• SMILES: n1c(scc1CCC(=O)NC(Cc1cscc1)C)N
• Canonical SMILES: CC(Cc1cscc1)NC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C13H17N3OS2/c1-9(6-10-4-5-18-7-10)15-12(17)3-2-11-8-19-13(14)16-11/h4-5,7-9H,2-3,6H2,1H3,(H2,14,16)(H,15,17)
• InChIKey: VPKNXTJDGUAPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.231674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0093606
• LogD (pH = 7.4): 2.0696511
• Log P: 2.0704803
• Molar Refractivity: 78.536 cm^3
• Polarizability: 29.777903 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.43
• LOG S: -2.58
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6