2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C27H29FN4O4S — CID 46074179

About 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 46074179) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 46074179
• Molecular Formula: C27H29FN4O4S
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.19
• IUPAC Name: 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)CN1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2)CC1
• InChI: InChI=1S/C27H29FN4O4S/c1-18(2)29-24(33)17-30-10-12-31(13-11-30)25(34)21-5-3-4-20(14-21)15-23-26(35)32(27(36)37-23)16-19-6-8-22(28)9-7-19/h3-9,14-15,18H,10-13,16-17H2,1-2H3,(H,29,33)/b23-15-
• InChIKey: SXPBRVUMFQZYOB-HAHDFKILSA-N
• XLogP: 3.34
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 46074179) is 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2)CC1.

What is the InChIKey of 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The InChIKey is SXPBRVUMFQZYOB-HAHDFKILSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-18(2)29-24(33)17-30-10-12-31(13-11-30)25(34)21-5-3-4-20(14-21)15-23-26(35)32(27(36)37-23)16-19-6-8-22(28)9-7-19/h3-9,14-15,18H,10-13,16-17H2,1-2H3,(H,29,33)/b23-15-.

What are the key properties of 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide?

2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 524.62 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 46074179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).