6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C32H41N5O2S2 — CID 5264830

About 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5264830) has the molecular formula C32H41N5O2S2 and a molecular weight of 591.85 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264830
• Molecular Formula: C32H41N5O2S2
• Molecular Weight: 591.85 g/mol
• Exact Mass: 591.27
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCN(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C32H41N5O2S2/c1-5-8-12-24(6-2)22-37-31(39)28(41-32(37)40)19-26-23(4)27(20-33)30(38)36(7-3)29(26)35-17-15-34(16-18-35)21-25-13-10-9-11-14-25/h9-11,13-14,19,24H,5-8,12,15-18,21-22H2,1-4H3
• InChIKey: PVGOGPHPAIXEDU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.85
LogP ≤ 5	5.79
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 5264830) is 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCN(Cc3ccccc3)CC2)SC1=S.

What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is PVGOGPHPAIXEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2S2/c1-5-8-12-24(6-2)22-37-31(39)28(41-32(37)40)19-26-23(4)27(20-33)30(38)36(7-3)29(26)35-17-15-34(16-18-35)21-25-13-10-9-11-14-25/h9-11,13-14,19,24H,5-8,12,15-18,21-22H2,1-4H3.

What are the key properties of 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 591.85 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperazin-1-yl)-1-ethyl-5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).