4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

C22H24F3N3O5S — CID 46680850

IUPAC4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)cs2)cc1
InChIInChI=1S/C22H24F3N3O5S/c1-14-2-4-16(5-3-14)26-18(29)10-19-27-17(12-34-19)11-32-20(30)15-6-8-28(9-7-15)21(31)33-13-22(23,24)25/h2-5,12,15H,6-11,13H2,1H3,(H,26,29)
InChIKeySQSPKPYRLRGWKL-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.09
Rot. Bonds7

About 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (PubChem CID 46680850) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
PubChem CID46680850
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)cs2)cc1
InChIInChI=1S/C22H24F3N3O5S/c1-14-2-4-16(5-3-14)26-18(29)10-19-27-17(12-34-19)11-32-20(30)15-6-8-28(9-7-15)21(31)33-13-22(23,24)25/h2-5,12,15H,6-11,13H2,1H3,(H,26,29)
InChIKeySQSPKPYRLRGWKL-UHFFFAOYSA-N
XLogP4.09
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (CID 46680850) is 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is Cc1ccc(NC(=O)Cc2nc(COC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)cs2)cc1.
What is the InChIKey of 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The InChIKey is SQSPKPYRLRGWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O5S/c1-14-2-4-16(5-3-14)26-18(29)10-19-27-17(12-34-19)11-32-20(30)15-6-8-28(9-7-15)21(31)33-13-22(23,24)25/h2-5,12,15H,6-11,13H2,1H3,(H,26,29).
What are the key properties of 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate has a molecular weight of 499.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 46680850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).