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

C24H32N4O3S2 — CID 23429591

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

5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile (PubChem CID 23429591) has the molecular formula C24H32N4O3S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
• PubChem CID: 23429591
• Molecular Formula: C24H32N4O3S2
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.19
• IUPAC Name: 5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCCCC2)c(/C=C2/SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C24H32N4O3S2/c1-4-10-27-21(26-11-7-6-8-12-26)18(17(3)19(16-25)22(27)29)15-20-23(30)28(24(32)33-20)13-9-14-31-5-2/h15H,4-14H2,1-3H3/b20-15+
• InChIKey: RLEAZZYVGXMHRN-HMMYKYKNSA-N
• XLogP: 4.06
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	4.06
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-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile (CID 23429591) is 5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCCCC2)c(/C=C2/SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is RLEAZZYVGXMHRN-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H32N4O3S2/c1-4-10-27-21(26-11-7-6-8-12-26)18(17(3)19(16-25)22(27)29)15-20-23(30)28(24(32)33-20)13-9-14-31-5-2/h15H,4-14H2,1-3H3/b20-15+.

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

5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile has a molecular weight of 488.68 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23429591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).