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

C26H35N7O3S — CID 59203057

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

2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[(2-piperidin-1-ylacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide (PubChem CID 59203057) has the molecular formula C26H35N7O3S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[(2-piperidin-1-ylacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[(2-piperidin-1-ylacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide
• PubChem CID: 59203057
• Molecular Formula: C26H35N7O3S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[(2-piperidin-1-ylacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide
• SMILES: CCN1C(=O)C(CCNc2cccc(NC(=O)CN3CCCCC3)c2)SC1CC(C#N)C(=O)NCC#N
• InChI: InChI=1S/C26H35N7O3S/c1-2-33-24(15-19(17-28)25(35)30-12-10-27)37-22(26(33)36)9-11-29-20-7-6-8-21(16-20)31-23(34)18-32-13-4-3-5-14-32/h6-8,16,19,22,24,29H,2-5,9,11-15,18H2,1H3,(H,30,35)(H,31,34)
• InChIKey: QTJFUXCDBOBESO-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 141.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[(2-piperidin-1-ylacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide (CID 59203057) is 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[(2-piperidin-1-ylacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide.

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

The canonical SMILES for 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[(2-piperidin-1-ylacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide is CCN1C(=O)C(CCNc2cccc(NC(=O)CN3CCCCC3)c2)SC1CC(C#N)C(=O)NCC#N.

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

The InChIKey is QTJFUXCDBOBESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O3S/c1-2-33-24(15-19(17-28)25(35)30-12-10-27)37-22(26(33)36)9-11-29-20-7-6-8-21(16-20)31-23(34)18-32-13-4-3-5-14-32/h6-8,16,19,22,24,29H,2-5,9,11-15,18H2,1H3,(H,30,35)(H,31,34).

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

2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[(2-piperidin-1-ylacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide has a molecular weight of 525.68 g/mol, XLogP of 2.37, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[(2-piperidin-1-ylacetyl)amino]anilino]ethyl]-1,3-thiazolidin-2-yl]propanamide is sourced from PubChem (CID 59203057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).