N-[(2-methoxyphenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 862687
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1csc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C19H19N3O2S/c1-14-21-17(13-25-14)19(23)22(11-15-6-5-9-20-10-15)12-16-7-3-4-8-18(16)24-2/h3-10,13H,11-12H2,1-2H3
• InChIKey: IRKOMOWBEBZUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-(2-methoxybenzyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4402952
• LogD (pH = 7.4): 2.5115392
• Log P: 2.5125487
• Molar Refractivity: 97.7384 cm^3
• Polarizability: 37.200806 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -2.37
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6