N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C22H23N3O5S3 — CID 93030306

About N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 93030306) has the molecular formula C22H23N3O5S3 and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
• PubChem CID: 93030306
• Molecular Formula: C22H23N3O5S3
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.08
• IUPAC Name: N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
• SMILES: O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1
• InChI: InChI=1S/C22H23N3O5S3/c26-20(17-8-11-24(12-9-17)33(29,30)19-7-4-14-31-19)23-10-13-25-21(27)18(32-22(25)28)15-16-5-2-1-3-6-16/h1-7,14-15,17H,8-13H2,(H,23,26)/b18-15+
• InChIKey: IYFHVTJKWKVBCO-OBGWFSINSA-N
• XLogP: 3.00
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?

The IUPAC name of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 93030306) is N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

What is the SMILES notation for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?

The canonical SMILES for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1.

What is the InChIKey of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?

The InChIKey is IYFHVTJKWKVBCO-OBGWFSINSA-N. The full InChI is InChI=1S/C22H23N3O5S3/c26-20(17-8-11-24(12-9-17)33(29,30)19-7-4-14-31-19)23-10-13-25-21(27)18(32-22(25)28)15-16-5-2-1-3-6-16/h1-7,14-15,17H,8-13H2,(H,23,26)/b18-15+.

What are the key properties of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?

N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 93030306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).