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

C29H35N5O2S2 — CID 23429801

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

6-(4-benzylpiperazin-1-yl)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 23429801) has the molecular formula C29H35N5O2S2 and a molecular weight of 549.77 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 23429801
• Molecular Formula: C29H35N5O2S2
• Molecular Weight: 549.77 g/mol
• Exact Mass: 549.22
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H35N5O2S2/c1-5-11-33-26(32-14-12-31(13-15-32)19-22-9-7-6-8-10-22)23(21(4)24(17-30)27(33)35)16-25-28(36)34(18-20(2)3)29(37)38-25/h6-10,16,20H,5,11-15,18-19H2,1-4H3/b25-16+
• InChIKey: OJKZPCQPPJQLSF-PCLIKHOPSA-N
• XLogP: 4.62
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.77
LogP ≤ 5	4.62
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)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile (CID 23429801) is 6-(4-benzylpiperazin-1-yl)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is OJKZPCQPPJQLSF-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H35N5O2S2/c1-5-11-33-26(32-14-12-31(13-15-32)19-22-9-7-6-8-10-22)23(21(4)24(17-30)27(33)35)16-25-28(36)34(18-20(2)3)29(37)38-25/h6-10,16,20H,5,11-15,18-19H2,1-4H3/b25-16+.

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

6-(4-benzylpiperazin-1-yl)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 549.77 g/mol, XLogP of 4.62, 8 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)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23429801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).