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

C26H37N5O2S2 — CID 5265536

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

6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5265536) has the molecular formula C26H37N5O2S2 and a molecular weight of 515.75 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 5265536
• Molecular Formula: C26H37N5O2S2
• Molecular Weight: 515.75 g/mol
• Exact Mass: 515.24
• IUPAC Name: 6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(CC)CC2)SC1=S
• InChI: InChI=1S/C26H37N5O2S2/c1-5-8-9-10-12-31-25(33)22(35-26(31)34)17-20-19(4)21(18-27)24(32)30(11-6-2)23(20)29-15-13-28(7-3)14-16-29/h17H,5-16H2,1-4H3
• InChIKey: DTOSQYWEPDIXBN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.75
LogP ≤ 5	4.36
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 6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 5265536) is 6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(CC)CC2)SC1=S.

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

The InChIKey is DTOSQYWEPDIXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2S2/c1-5-8-9-10-12-31-25(33)22(35-26(31)34)17-20-19(4)21(18-27)24(32)30(11-6-2)23(20)29-15-13-28(7-3)14-16-29/h17H,5-16H2,1-4H3.

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

6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 515.75 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5265536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).