6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile

C22H29N5O3S2 — CID 3282356

About 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile

6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 3282356) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 3282356
• Molecular Formula: C22H29N5O3S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.17
• IUPAC Name: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(C=C2SC(=S)N(CC(C)C)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C22H29N5O3S2/c1-14(2)13-27-21(30)18(32-22(27)31)11-16-15(3)17(12-23)20(29)24(4)19(16)26-7-5-25(6-8-26)9-10-28/h11,14,28H,5-10,13H2,1-4H3
• InChIKey: WTCRSLOCHDWJHG-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (CID 3282356) is 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

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

What is the InChIKey of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

The InChIKey is WTCRSLOCHDWJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-14(2)13-27-21(30)18(32-22(27)31)11-16-15(3)17(12-23)20(29)24(4)19(16)26-7-5-25(6-8-26)9-10-28/h11,14,28H,5-10,13H2,1-4H3.

What are the key properties of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 475.64 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3282356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).