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

• ChemBase ID: 694094
• Molecular Formular: C17H17N3OS2
• Molecular Mass: 343.46638
• Monoisotopic Mass: 343.08130418
• SMILES: n1c(scc1CN(C(=O)CCc1cnccc1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCc1cccnc1
• InChI: InChI=1S/C17H17N3OS2/c1-20(16(21)7-6-13-4-2-8-18-10-13)11-14-12-23-17(19-14)15-5-3-9-22-15/h2-5,8-10,12H,6-7,11H2,1H3
• InChIKey: ONABXEKEKBUVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6530182
• LogD (pH = 7.4): 2.7436335
• Log P: 2.744956
• Molar Refractivity: 102.7156 cm^3
• Polarizability: 36.165848 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -2.44
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6