4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C22H21F3N4O2S — CID 55896979

IUPAC4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1nc(-c2cccc(NC(=O)CNc3cc(C(=O)NCC(F)(F)F)ccc3C)c2)cs1
InChIInChI=1S/C22H21F3N4O2S/c1-13-6-7-16(21(31)27-12-22(23,24)25)9-18(13)26-10-20(30)29-17-5-3-4-15(8-17)19-11-32-14(2)28-19/h3-9,11,26H,10,12H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyZLGBIFFVHAZFTG-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.77
Rot. Bonds7

About 4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55896979) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55896979
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1nc(-c2cccc(NC(=O)CNc3cc(C(=O)NCC(F)(F)F)ccc3C)c2)cs1
InChIInChI=1S/C22H21F3N4O2S/c1-13-6-7-16(21(31)27-12-22(23,24)25)9-18(13)26-10-20(30)29-17-5-3-4-15(8-17)19-11-32-14(2)28-19/h3-9,11,26H,10,12H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyZLGBIFFVHAZFTG-UHFFFAOYSA-N
XLogP4.77
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluoroanilino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
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4-chloro-N-[3-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-3-oxopropyl]benzamide
CID 30858687
2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
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2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
3-(dimethylsulfamoyl)-N-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]benzamide
CID 24648924
3-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 54924319
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 766934
5-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pentanamide
CID 107908820
4-methyl-3-[[2-(3-methylbutylamino)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 47064084
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26526739
3-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 55896979) is 4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is Cc1nc(-c2cccc(NC(=O)CNc3cc(C(=O)NCC(F)(F)F)ccc3C)c2)cs1.
What is the InChIKey of 4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is ZLGBIFFVHAZFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-13-6-7-16(21(31)27-12-22(23,24)25)9-18(13)26-10-20(30)29-17-5-3-4-15(8-17)19-11-32-14(2)28-19/h3-9,11,26H,10,12H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 462.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55896979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).