1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

C25H27N5O2S2 — CID 3280222

About 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 3280222) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 3280222
• Molecular Formula: C25H27N5O2S2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.16
• IUPAC Name: 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(C=C2SC(=S)N(CCc3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C25H27N5O2S2/c1-17-19(22(28(3)23(31)20(17)16-26)29-13-11-27(2)12-14-29)15-21-24(32)30(25(33)34-21)10-9-18-7-5-4-6-8-18/h4-8,15H,9-14H2,1-3H3
• InChIKey: HRMBMHKLUQMDQJ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	2.76
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 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 3280222) is 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is Cc1c(C=C2SC(=S)N(CCc3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N.

What is the InChIKey of 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The InChIKey is HRMBMHKLUQMDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-17-19(22(28(3)23(31)20(17)16-26)29-13-11-27(2)12-14-29)15-21-24(32)30(25(33)34-21)10-9-18-7-5-4-6-8-18/h4-8,15H,9-14H2,1-3H3.

What are the key properties of 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 493.66 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3280222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).