5-chloro-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 853544
• Molecular Formular: C15H12ClN3OS2
• Molecular Mass: 349.85828
• Monoisotopic Mass: 349.0110317
• SMILES: n1c(scc1CN(C(=O)c1cc(Cl)cnc1)C)c1sccc1
• Canonical SMILES: Clc1cncc(c1)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H12ClN3OS2/c1-19(15(20)10-5-11(16)7-17-6-10)8-12-9-22-14(18-12)13-3-2-4-21-13/h2-7,9H,8H2,1H3
• InChIKey: RZNAFEVPAPDCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide
• Synonyms: 5-chloro-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.924163
• LogD (pH = 7.4): 2.9242654
• Log P: 2.9242666
• Molar Refractivity: 98.868 cm^3
• Polarizability: 34.205463 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -4.07
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4