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

C23H30N4O3S2 — CID 3357066

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

5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 3357066) has the molecular formula C23H30N4O3S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 3357066
• Molecular Formula: C23H30N4O3S2
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.18
• IUPAC Name: 5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• SMILES: CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCCCC2)SC1=S
• InChI: InChI=1S/C23H30N4O3S2/c1-4-26-20(25-10-7-6-8-11-25)17(16(3)18(15-24)21(26)28)14-19-22(29)27(23(31)32-19)12-9-13-30-5-2/h14H,4-13H2,1-3H3
• InChIKey: HYGFXFJWBFFIBW-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (CID 3357066) is 5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCCCC2)SC1=S.

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

The InChIKey is HYGFXFJWBFFIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S2/c1-4-26-20(25-10-7-6-8-11-25)17(16(3)18(15-24)21(26)28)14-19-22(29)27(23(31)32-19)12-9-13-30-5-2/h14H,4-13H2,1-3H3.

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

5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 474.65 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 3357066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).