N-benzyl-2-chloro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 86039
• Molecular Formular: C18H15ClN2OS
• Molecular Mass: 342.8425
• Monoisotopic Mass: 342.05936179
• SMILES: N(C(=O)c1c(nccc1)Cl)(Cc1cccs1)Cc1ccccc1
• Canonical SMILES: Clc1ncccc1C(=O)N(Cc1cccs1)Cc1ccccc1
• InChI: InChI=1S/C18H15ClN2OS/c19-17-16(9-4-10-20-17)18(22)21(13-15-8-5-11-23-15)12-14-6-2-1-3-7-14/h1-11H,12-13H2
• InChIKey: UQHDRIHGRBEHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N3-Benzyl-N3-(2-thienylmethyl)-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00096504
• PubChem SID: 162073155
• PubChem CID: 2797242

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.239614
• LogD (pH = 7.4): 4.2396154
• Log P: 4.2396154
• Molar Refractivity: 94.7541 cm^3
• Polarizability: 35.73189 Å^3
• Polar Surface Area: 33.2 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant