3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide

C22H28F3N5O3S — CID 59202949

IUPAC3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCN1C(=O)C(CCNc2cccc(N(C)C(C)=O)c2)SC1CC(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H28F3N5O3S/c1-4-30-19(10-15(12-26)20(32)28-13-22(23,24)25)34-18(21(30)33)8-9-27-16-6-5-7-17(11-16)29(3)14(2)31/h5-7,11,15,18-19,27H,4,8-10,13H2,1-3H3,(H,28,32)
InChIKeyGIPOUNPLCJLKJQ-UHFFFAOYSA-N
MW499.56 g/mol
LogP2.97
Rot. Bonds10

About 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide

3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 59202949) has the molecular formula C22H28F3N5O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID59202949
Molecular FormulaC22H28F3N5O3S
Molecular Weight499.56 g/mol
Exact Mass499.19
IUPAC Name3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCN1C(=O)C(CCNc2cccc(N(C)C(C)=O)c2)SC1CC(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H28F3N5O3S/c1-4-30-19(10-15(12-26)20(32)28-13-22(23,24)25)34-18(21(30)33)8-9-27-16-6-5-7-17(11-16)29(3)14(2)31/h5-7,11,15,18-19,27H,4,8-10,13H2,1-3H3,(H,28,32)
InChIKeyGIPOUNPLCJLKJQ-UHFFFAOYSA-N
XLogP2.97
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide (CID 59202949) is 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide is CCN1C(=O)C(CCNc2cccc(N(C)C(C)=O)c2)SC1CC(C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is GIPOUNPLCJLKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3S/c1-4-30-19(10-15(12-26)20(32)28-13-22(23,24)25)34-18(21(30)33)8-9-27-16-6-5-7-17(11-16)29(3)14(2)31/h5-7,11,15,18-19,27H,4,8-10,13H2,1-3H3,(H,28,32).
What are the key properties of 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide?
3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 499.56 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 59202949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).