N-(4,5-dihydro-1,3-thiazol-2-yl)-2-{5-[(N-methylacetamido)methyl]-1,2,3,6-tetrahydropyridin-1-yl}propanamide

• ChemBase ID: 584104
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: N(C(=O)C(N1CC(=CCC1)CN(C(=O)C)C)C)C1=NCCS1
• Canonical SMILES: O=C(C(N1CCC=C(C1)CN(C(=O)C)C)C)NC1=NCCS1
• InChI: InChI=1S/C15H24N4O2S/c1-11(14(21)17-15-16-6-8-22-15)19-7-4-5-13(10-19)9-18(3)12(2)20/h5,11H,4,6-10H2,1-3H3,(H,16,17,21)
• InChIKey: SDUUFBHJXITROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5-dihydro-1,3-thiazol-2-yl)-2-{5-[(N-methylacetamido)methyl]-1,2,3,6-tetrahydropyridin-1-yl}propanamide
• IUPAC Traditional name: N-(4,5-dihydro-1,3-thiazol-2-yl)-2-{3-[(N-methylacetamido)methyl]-5,6-dihydro-2H-pyridin-1-yl}propanamide
• Synonyms: 2-[5-{[acetyl(methyl)amino]methyl}-3,6-dihydropyridin-1(2H)-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84660465
• LogD (pH = 7.4): 0.091562964
• Log P: 0.14021349
• Molar Refractivity: 90.2213 cm^3
• Polarizability: 34.433666 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -2.76
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5