1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide

C26H26ClN3O5S — CID 16547499

About 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide

1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide (PubChem CID 16547499) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide
• PubChem CID: 16547499
• Molecular Formula: C26H26ClN3O5S
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.13
• IUPAC Name: 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1
• InChI: InChI=1S/C26H26ClN3O5S/c1-35-21-8-2-17(3-9-21)16-22-25(33)30(26(34)36-22)15-12-28-23(31)18-10-13-29(14-11-18)24(32)19-4-6-20(27)7-5-19/h2-9,16,18H,10-15H2,1H3,(H,28,31)/b22-16-
• InChIKey: VCHYJXWVKKYUGM-JWGURIENSA-N
• XLogP: 4.05
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	4.05
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 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide (CID 16547499) is 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide is COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1.

What is the InChIKey of 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide?

The InChIKey is VCHYJXWVKKYUGM-JWGURIENSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-35-21-8-2-17(3-9-21)16-22-25(33)30(26(34)36-22)15-12-28-23(31)18-10-13-29(14-11-18)24(32)19-4-6-20(27)7-5-19/h2-9,16,18H,10-15H2,1H3,(H,28,31)/b22-16-.

What are the key properties of 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide?

1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 528.03 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 16547499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).