2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide

C23H30F3N5O2S — CID 73442801

IUPAC2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN1C(=O)C(CNc2cccc(CCN3CCCC3)c2)SC1C(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C23H30F3N5O2S/c1-2-31-21(33)19(34-22(31)18(13-27)20(32)29-15-23(24,25)26)14-28-17-7-5-6-16(12-17)8-11-30-9-3-4-10-30/h5-7,12,18-19,22,28H,2-4,8-11,14-15H2,1H3,(H,29,32)
InChIKeyWFZRONKPJVZNAO-UHFFFAOYSA-N
MW497.59 g/mol
LogP2.85
Rot. Bonds10

About 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 73442801) has the molecular formula C23H30F3N5O2S and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID73442801
Molecular FormulaC23H30F3N5O2S
Molecular Weight497.59 g/mol
Exact Mass497.21
IUPAC Name2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN1C(=O)C(CNc2cccc(CCN3CCCC3)c2)SC1C(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C23H30F3N5O2S/c1-2-31-21(33)19(34-22(31)18(13-27)20(32)29-15-23(24,25)26)14-28-17-7-5-6-16(12-17)8-11-30-9-3-4-10-30/h5-7,12,18-19,22,28H,2-4,8-11,14-15H2,1H3,(H,29,32)
InChIKeyWFZRONKPJVZNAO-UHFFFAOYSA-N
XLogP2.85
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 73442801) is 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide is CCN1C(=O)C(CNc2cccc(CCN3CCCC3)c2)SC1C(C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is WFZRONKPJVZNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O2S/c1-2-31-21(33)19(34-22(31)18(13-27)20(32)29-15-23(24,25)26)14-28-17-7-5-6-16(12-17)8-11-30-9-3-4-10-30/h5-7,12,18-19,22,28H,2-4,8-11,14-15H2,1H3,(H,29,32).
What are the key properties of 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 497.59 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methyl]-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 73442801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).