3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C27H21F3N6OS — CID 162647490

IUPAC3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(Nc4nc(-c5cccnc5)cs4)c(C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H21F3N6OS/c1-16-8-18(5-6-23(16)34-26-35-24(14-38-26)19-4-3-7-31-12-19)25(37)33-21-9-20(27(28,29)30)10-22(11-21)36-13-17(2)32-15-36/h3-15H,1-2H3,(H,33,37)(H,34,35)
InChIKeyWNUVGUKEPVJRQX-UHFFFAOYSA-N
MW534.57 g/mol
LogP7.02
Rot. Bonds6

About 3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 162647490) has the molecular formula C27H21F3N6OS and a molecular weight of 534.57 g/mol. Its IUPAC name is 3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID162647490
Molecular FormulaC27H21F3N6OS
Molecular Weight534.57 g/mol
Exact Mass534.14
IUPAC Name3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(Nc4nc(-c5cccnc5)cs4)c(C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H21F3N6OS/c1-16-8-18(5-6-23(16)34-26-35-24(14-38-26)19-4-3-7-31-12-19)25(37)33-21-9-20(27(28,29)30)10-22(11-21)36-13-17(2)32-15-36/h3-15H,1-2H3,(H,33,37)(H,34,35)
InChIKeyWNUVGUKEPVJRQX-UHFFFAOYSA-N
XLogP7.02
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Masitinib
CID 10074640
4-(1H-1,3-benzodiazol-1-yl)-N-[4-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 41550022
N-(3-(5-(2-(4-(4-ethylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2,6-difluorobenzamide
CID 46886321
N-(3-(5-(2-(4-(2-(dimethylamino)ethyl)phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2,6-difluorobenzamide
CID 46865992
4-(pyrimidin-4-ylamino)-N-(4-(6-(trifluoromethyl)pyridin-2-yl)thiazol-2-yl)benzamide
CID 11503128
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11518228
N-(4-(3,4-difluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11531618
4-(6-(dimethylamino)pyrimidin-4-ylamino)-N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)benzamide
CID 11569630
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-5-ylamino)benzamide
CID 11590686
N-(4-(2,4-difluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11596674
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyridin-4-ylamino)benzamide
CID 11612275
N-(4-(3-fluoro-4-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11612301

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 162647490) is 3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(Nc4nc(-c5cccnc5)cs4)c(C)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is WNUVGUKEPVJRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6OS/c1-16-8-18(5-6-23(16)34-26-35-24(14-38-26)19-4-3-7-31-12-19)25(37)33-21-9-20(27(28,29)30)10-22(11-21)36-13-17(2)32-15-36/h3-15H,1-2H3,(H,33,37)(H,34,35).
What are the key properties of 3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 534.57 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 162647490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).