1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

C26H36N4O2S2 — CID 23429060

About 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 23429060) has the molecular formula C26H36N4O2S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 23429060
• Molecular Formula: C26H36N4O2S2
• Molecular Weight: 500.73 g/mol
• Exact Mass: 500.23
• IUPAC Name: 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• SMILES: CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCCCC2)SC1=S
• InChI: InChI=1S/C26H36N4O2S2/c1-4-6-7-8-9-13-16-30-25(32)22(34-26(30)33)17-20-19(3)21(18-27)24(31)29(5-2)23(20)28-14-11-10-12-15-28/h17H,4-16H2,1-3H3/b22-17+
• InChIKey: YMVMAUJLRIWOKY-OQKWZONESA-N
• XLogP: 5.60
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (CID 23429060) is 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

What is the SMILES notation for 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The canonical SMILES for 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCCCC2)SC1=S.

What is the InChIKey of 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The InChIKey is YMVMAUJLRIWOKY-OQKWZONESA-N. The full InChI is InChI=1S/C26H36N4O2S2/c1-4-6-7-8-9-13-16-30-25(32)22(34-26(30)33)17-20-19(3)21(18-27)24(31)29(5-2)23(20)28-14-11-10-12-15-28/h17H,4-16H2,1-3H3/b22-17+.

What are the key properties of 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 500.73 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 23429060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).