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303163-01-1 | 2-Pyridinamine, 4-[2-ethyl-4-(3-methylphenyl)-5-thiazolyl]-N-(2-phenylethyl)-
CAS No: 303163-01-1 Catalog No: AG002ZPM MDL No:
Product Description
Catalog Number:
AG002ZPM
Chemical Name:
2-Pyridinamine, 4-[2-ethyl-4-(3-methylphenyl)-5-thiazolyl]-N-(2-phenylethyl)-
CAS Number:
303163-01-1
Molecular Formula:
C25H25N3S
Molecular Weight:
399.5511
IUPAC Name:
4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine
InChI:
InChI=1S/C25H25N3S/c1-3-23-28-24(20-11-7-8-18(2)16-20)25(29-23)21-13-15-27-22(17-21)26-14-12-19-9-5-4-6-10-19/h4-11,13,15-17H,3,12,14H2,1-2H3,(H,26,27)
InChI Key:
JTCRXCUZFFTNJZ-UHFFFAOYSA-N
SMILES:
CCc1nc(c(s1)c1ccnc(c1)NCCc1ccccc1)c1cccc(c1)C
Properties
Complexity:
481
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.177g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.556g/mol
Monoisotopic Mass:
399.177g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
Literature
| Title | Journal |
|---|---|
| Novel inhibitor of p38 MAP kinase as an anti-TNF-alpha drug: discovery of N-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridyl]benzamide (TAK-715) as a potent and orally active anti-rheumatoid arthritis agent. | Journal of medicinal chemistry 20050922 |
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