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

C23H31F3N6O3S — CID 59203141

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

2-cyano-3-[5-[2-[3-[[2-(dimethylamino)acetyl]amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 59203141) has the molecular formula C23H31F3N6O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-cyano-3-[5-[2-[3-[[2-(dimethylamino)acetyl]amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: 2-cyano-3-[5-[2-[3-[[2-(dimethylamino)acetyl]amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 59203141
• Molecular Formula: C23H31F3N6O3S
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.21
• IUPAC Name: 2-cyano-3-[5-[2-[3-[[2-(dimethylamino)acetyl]amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: CCN1C(=O)C(CCNc2cccc(NC(=O)CN(C)C)c2)SC1CC(C#N)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C23H31F3N6O3S/c1-4-32-20(10-15(12-27)21(34)29-14-23(24,25)26)36-18(22(32)35)8-9-28-16-6-5-7-17(11-16)30-19(33)13-31(2)3/h5-7,11,15,18,20,28H,4,8-10,13-14H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: NYBDXFGAVYCYND-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 117.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-cyano-3-[5-[2-[3-[[2-(dimethylamino)acetyl]amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 59203141) is 2-cyano-3-[5-[2-[3-[[2-(dimethylamino)acetyl]amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide.

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

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

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

The InChIKey is NYBDXFGAVYCYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O3S/c1-4-32-20(10-15(12-27)21(34)29-14-23(24,25)26)36-18(22(32)35)8-9-28-16-6-5-7-17(11-16)30-19(33)13-31(2)3/h5-7,11,15,18,20,28H,4,8-10,13-14H2,1-3H3,(H,29,34)(H,30,33).

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

2-cyano-3-[5-[2-[3-[[2-(dimethylamino)acetyl]amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 528.60 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[5-[2-[3-[[2-(dimethylamino)acetyl]amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 59203141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).