N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C26H29N3O4S — CID 126105548

About N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126105548) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126105548
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCCCC4)cc3C)C2=O)cc1
• InChI: InChI=1S/C26H29N3O4S/c1-3-33-22-11-8-20(9-12-22)27-24(30)17-29-25(31)23(34-26(29)32)16-19-7-10-21(15-18(19)2)28-13-5-4-6-14-28/h7-12,15-16H,3-6,13-14,17H2,1-2H3,(H,27,30)/b23-16+
• InChIKey: QWHQMVJQNSDUSA-XQNSMLJCSA-N
• XLogP: 5.06
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126105548) is N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCCCC4)cc3C)C2=O)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is QWHQMVJQNSDUSA-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-3-33-22-11-8-20(9-12-22)27-24(30)17-29-25(31)23(34-26(29)32)16-19-7-10-21(15-18(19)2)28-13-5-4-6-14-28/h7-12,15-16H,3-6,13-14,17H2,1-2H3,(H,27,30)/b23-16+.

What are the key properties of N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 479.60 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126105548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).