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

C26H29N5O3S2 — CID 3282487

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

6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 3282487) has the molecular formula C26H29N5O3S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 3282487
• Molecular Formula: C26H29N5O3S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.17
• IUPAC Name: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(C=C2SC(=S)N(C(C)c3ccccc3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C26H29N5O3S2/c1-17-20(15-22-25(34)31(26(35)36-22)18(2)19-7-5-4-6-8-19)23(28(3)24(33)21(17)16-27)30-11-9-29(10-12-30)13-14-32/h4-8,15,18,32H,9-14H2,1-3H3
• InChIKey: ZOAXBXBRRZOKNJ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	2.64
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-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 3282487) is 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is Cc1c(C=C2SC(=S)N(C(C)c3ccccc3)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-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The InChIKey is ZOAXBXBRRZOKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S2/c1-17-20(15-22-25(34)31(26(35)36-22)18(2)19-7-5-4-6-8-19)23(28(3)24(33)21(17)16-27)30-11-9-29(10-12-30)13-14-32/h4-8,15,18,32H,9-14H2,1-3H3.

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

6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 523.68 g/mol, XLogP of 2.64, 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-2-oxo-5-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3282487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).