4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C22H26N4O4S2 — CID 5264664

About 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 5264664) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 5264664
• Molecular Formula: C22H26N4O4S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.14
• IUPAC Name: 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCn1c(N2CCCCC2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C22H26N4O4S2/c1-3-25-19(24-9-5-4-6-10-24)15(14(2)16(13-23)20(25)29)12-17-21(30)26(22(31)32-17)11-7-8-18(27)28/h12H,3-11H2,1-2H3,(H,27,28)
• InChIKey: OHERNVYPFZKZFS-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 5264664) is 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCn1c(N2CCCCC2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is OHERNVYPFZKZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-3-25-19(24-9-5-4-6-10-24)15(14(2)16(13-23)20(25)29)12-17-21(30)26(22(31)32-17)11-7-8-18(27)28/h12H,3-11H2,1-2H3,(H,27,28).

What are the key properties of 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 474.61 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-cyano-1-ethyl-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 5264664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).