2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide

C22H22FN3O2S — CID 17489217

IUPAC2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCc1ccc(-c2nc(CC(=O)N(C)CC(=O)Nc3ccc(F)cc3)cs2)c(C)c1
InChIInChI=1S/C22H22FN3O2S/c1-14-4-9-19(15(2)10-14)22-25-18(13-29-22)11-21(28)26(3)12-20(27)24-17-7-5-16(23)6-8-17/h4-10,13H,11-12H2,1-3H3,(H,24,27)
InChIKeyWDXYXBLPKVMMNA-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.21
Rot. Bonds6

About 2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide

2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 17489217) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID17489217
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCc1ccc(-c2nc(CC(=O)N(C)CC(=O)Nc3ccc(F)cc3)cs2)c(C)c1
InChIInChI=1S/C22H22FN3O2S/c1-14-4-9-19(15(2)10-14)22-25-18(13-29-22)11-21(28)26(3)12-20(27)24-17-7-5-16(23)6-8-17/h4-10,13H,11-12H2,1-3H3,(H,24,27)
InChIKeyWDXYXBLPKVMMNA-UHFFFAOYSA-N
XLogP4.21
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide (CID 17489217) is 2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide is Cc1ccc(-c2nc(CC(=O)N(C)CC(=O)Nc3ccc(F)cc3)cs2)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is WDXYXBLPKVMMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-14-4-9-19(15(2)10-14)22-25-18(13-29-22)11-21(28)26(3)12-20(27)24-17-7-5-16(23)6-8-17/h4-10,13H,11-12H2,1-3H3,(H,24,27).
What are the key properties of 2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide?
2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 411.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-1,3-thiazol-4-yl]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 17489217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).