N-{4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide

• ChemBase ID: 312837
• Molecular Formular: C24H21N3OS
• Molecular Mass: 399.50804
• Monoisotopic Mass: 399.14053331
• SMILES: C(=O)(c1ccccc1)Nc1cc(ccn1)c1sc(nc1c1cc(ccc1)C)CC
• Canonical SMILES: CCc1nc(c(s1)c1ccnc(c1)NC(=O)c1ccccc1)c1cccc(c1)C
• InChI: InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
• InChIKey: HEKAIDKUDLCBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide
• IUPAC Traditional name: N-{4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide
• Synonyms: TAK 715

Database IDs

• CAS Number: 303162-79-0

CALCULATED PROPERTIES

• Acid pKa: 12.613694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1144285
• LogD (pH = 7.4): 6.1147313
• Log P: 6.1147375
• Molar Refractivity: 118.7498 cm^3
• Polarizability: 47.15755 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: p38 MAPK

Product Information

• Salt Data: Free Base