4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C30H35FN6O3S — CID 89377396

About 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 89377396) has the molecular formula C30H35FN6O3S and a molecular weight of 578.71 g/mol. Its IUPAC name is 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 89377396
• Molecular Formula: C30H35FN6O3S
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.25
• IUPAC Name: 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: CCN1C(=O)[C@@H](CNc2ccc(C(=O)NCCN3CCCC3)cc2)S/C1=C(/C#N)C(=O)NCCc1ccc(F)cc1
• InChI: InChI=1S/C30H35FN6O3S/c1-2-37-29(40)26(41-30(37)25(19-32)28(39)33-14-13-21-5-9-23(31)10-6-21)20-35-24-11-7-22(8-12-24)27(38)34-15-18-36-16-3-4-17-36/h5-12,26,35H,2-4,13-18,20H2,1H3,(H,33,39)(H,34,38)/b30-25-/t26-/m1/s1
• InChIKey: FYQGWNYFSZJTOV-RUZFGENFSA-N
• XLogP: 3.12
• TPSA: 117.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 89377396) is 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is CCN1C(=O)[C@@H](CNc2ccc(C(=O)NCCN3CCCC3)cc2)S/C1=C(/C#N)C(=O)NCCc1ccc(F)cc1.

What is the InChIKey of 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is FYQGWNYFSZJTOV-RUZFGENFSA-N. The full InChI is InChI=1S/C30H35FN6O3S/c1-2-37-29(40)26(41-30(37)25(19-32)28(39)33-14-13-21-5-9-23(31)10-6-21)20-35-24-11-7-22(8-12-24)27(38)34-15-18-36-16-3-4-17-36/h5-12,26,35H,2-4,13-18,20H2,1H3,(H,33,39)(H,34,38)/b30-25-/t26-/m1/s1.

What are the key properties of 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide?

4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 578.71 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2Z,5R)-2-[1-cyano-2-[2-(4-fluorophenyl)ethylamino]-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]methylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 89377396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).