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

C24H32F3N5O3S — CID 59203011

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

2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 59203011) has the molecular formula C24H32F3N5O3S and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 59203011
• Molecular Formula: C24H32F3N5O3S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.22
• IUPAC Name: 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: CCN1C(=O)C(CCNc2cccc(N(C)C(=O)C(C)C)c2)SC1CC(C#N)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C24H32F3N5O3S/c1-5-32-20(11-16(13-28)21(33)30-14-24(25,26)27)36-19(23(32)35)9-10-29-17-7-6-8-18(12-17)31(4)22(34)15(2)3/h6-8,12,15-16,19-20,29H,5,9-11,14H2,1-4H3,(H,30,33)
• InChIKey: SRJCJOSZNVSELM-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 105.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 59203011) is 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide is CCN1C(=O)C(CCNc2cccc(N(C)C(=O)C(C)C)c2)SC1CC(C#N)C(=O)NCC(F)(F)F.

What is the InChIKey of 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is SRJCJOSZNVSELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O3S/c1-5-32-20(11-16(13-28)21(33)30-14-24(25,26)27)36-19(23(32)35)9-10-29-17-7-6-8-18(12-17)31(4)22(34)15(2)3/h6-8,12,15-16,19-20,29H,5,9-11,14H2,1-4H3,(H,30,33).

What are the key properties of 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide?

2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 527.61 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-ethyl-5-[2-[3-[methyl(2-methylpropanoyl)amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 59203011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).