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

C25H36N6O3S2 — CID 58796437

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

2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-(2-methyl-1,3-thiazolidin-3-yl)acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide (PubChem CID 58796437) has the molecular formula C25H36N6O3S2 and a molecular weight of 532.74 g/mol. Its IUPAC name is 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-(2-methyl-1,3-thiazolidin-3-yl)acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-(2-methyl-1,3-thiazolidin-3-yl)acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide
• PubChem CID: 58796437
• Molecular Formula: C25H36N6O3S2
• Molecular Weight: 532.74 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-(2-methyl-1,3-thiazolidin-3-yl)acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide
• SMILES: CCNC(=O)C(C#N)CC1SC(CCNc2cccc(NC(=O)CN3CCSC3C)c2)C(=O)N1CC
• InChI: InChI=1S/C25H36N6O3S2/c1-4-27-24(33)18(15-26)13-23-31(5-2)25(34)21(36-23)9-10-28-19-7-6-8-20(14-19)29-22(32)16-30-11-12-35-17(30)3/h6-8,14,17-18,21,23,28H,4-5,9-13,16H2,1-3H3,(H,27,33)(H,29,32)
• InChIKey: OYMONQCPBAJPKA-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 117.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.74
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-(2-methyl-1,3-thiazolidin-3-yl)acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide (CID 58796437) is 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-(2-methyl-1,3-thiazolidin-3-yl)acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide.

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

The canonical SMILES for 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-(2-methyl-1,3-thiazolidin-3-yl)acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide is CCNC(=O)C(C#N)CC1SC(CCNc2cccc(NC(=O)CN3CCSC3C)c2)C(=O)N1CC.

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

The InChIKey is OYMONQCPBAJPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3S2/c1-4-27-24(33)18(15-26)13-23-31(5-2)25(34)21(36-23)9-10-28-19-7-6-8-20(14-19)29-22(32)16-30-11-12-35-17(30)3/h6-8,14,17-18,21,23,28H,4-5,9-13,16H2,1-3H3,(H,27,33)(H,29,32).

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

2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-(2-methyl-1,3-thiazolidin-3-yl)acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide has a molecular weight of 532.74 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-ethyl-3-[3-ethyl-5-[2-[3-[[2-(2-methyl-1,3-thiazolidin-3-yl)acetyl]amino]anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide is sourced from PubChem (CID 58796437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).