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

C24H24N4O2S2 — CID 4308708

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

5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 4308708) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 4308708
• Molecular Formula: C24H24N4O2S2
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.13
• IUPAC Name: 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• SMILES: Cc1c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C24H24N4O2S2/c1-16-18(21(27-11-7-4-8-12-27)26(2)22(29)19(16)14-25)13-20-23(30)28(24(31)32-20)15-17-9-5-3-6-10-17/h3,5-6,9-10,13H,4,7-8,11-12,15H2,1-2H3
• InChIKey: TVZHOEFQFPMAEG-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	3.96
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (CID 4308708) is 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is Cc1c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N.

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

The InChIKey is TVZHOEFQFPMAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S2/c1-16-18(21(27-11-7-4-8-12-27)26(2)22(29)19(16)14-25)13-20-23(30)28(24(31)32-20)15-17-9-5-3-6-10-17/h3,5-6,9-10,13H,4,7-8,11-12,15H2,1-2H3.

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

5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 464.62 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 4308708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).