2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C25H27ClN4O3S — CID 4688828

About 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 4688828) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
• PubChem CID: 4688828
• Molecular Formula: C25H27ClN4O3S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.15
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
• SMILES: O=C(CN1CCN(Cc2ccccc2)CC1)NCCN1C(=O)SC(=Cc2ccccc2Cl)C1=O
• InChI: InChI=1S/C25H27ClN4O3S/c26-21-9-5-4-8-20(21)16-22-24(32)30(25(33)34-22)11-10-27-23(31)18-29-14-12-28(13-15-29)17-19-6-2-1-3-7-19/h1-9,16H,10-15,17-18H2,(H,27,31)
• InChIKey: ZLPFMAZRSDRGBP-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	3.31
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-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 4688828) is 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is O=C(CN1CCN(Cc2ccccc2)CC1)NCCN1C(=O)SC(=Cc2ccccc2Cl)C1=O.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

The InChIKey is ZLPFMAZRSDRGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c26-21-9-5-4-8-20(21)16-22-24(32)30(25(33)34-22)11-10-27-23(31)18-29-14-12-28(13-15-29)17-19-6-2-1-3-7-19/h1-9,16H,10-15,17-18H2,(H,27,31).

What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?

2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 499.04 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 4688828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).