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303163-20-4 | Benzeneacetamide, N-[4-[4-(3-methylphenyl)-2-[4-(methylsulfonyl)phenyl]-5-thiazolyl]-2-pyridinyl]-
CAS No: 303163-20-4 Catalog No: AG002ZQI MDL No:
Product Description
Catalog Number:
AG002ZQI
Chemical Name:
Benzeneacetamide, N-[4-[4-(3-methylphenyl)-2-[4-(methylsulfonyl)phenyl]-5-thiazolyl]-2-pyridinyl]-
CAS Number:
303163-20-4
Molecular Formula:
C30H25N3O3S2
Molecular Weight:
539.6678
IUPAC Name:
N-[4-[4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl]-2-phenylacetamide
InChI:
InChI=1S/C30H25N3O3S2/c1-20-7-6-10-23(17-20)28-29(37-30(33-28)22-11-13-25(14-12-22)38(2,35)36)24-15-16-31-26(19-24)32-27(34)18-21-8-4-3-5-9-21/h3-17,19H,18H2,1-2H3,(H,31,32,34)
InChI Key:
DWRZQPYLTVJMKG-UHFFFAOYSA-N
SMILES:
O=C(Nc1nccc(c1)c1sc(nc1c1cccc(c1)C)c1ccc(cc1)S(=O)(=O)C)Cc1ccccc1
Properties
Complexity:
880
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
539.134g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
539.668g/mol
Monoisotopic Mass:
539.134g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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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