N-{2-[(2-benzyl-1,3-thiazol-4-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 719629
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H18N4O2S/c24-18(15-7-4-8-20-12-15)21-9-10-22-19(25)16-13-26-17(23-16)11-14-5-2-1-3-6-14/h1-8,12-13H,9-11H2,(H,21,24)(H,22,25)
• InChIKey: XRWKURDWTKZMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-benzyl-1,3-thiazol-4-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(2-benzyl-1,3-thiazol-4-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: N-(2-{[(2-benzyl-1,3-thiazol-4-yl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.702872
• LogD (pH = 7.4): 1.7079098
• Log P: 1.7079747
• Molar Refractivity: 99.9393 cm^3
• Polarizability: 37.542667 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.19
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7