6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

C31H37N5O3S2 — CID 5266652

About 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 5266652) has the molecular formula C31H37N5O3S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 5266652
• Molecular Formula: C31H37N5O3S2
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.23
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C31H37N5O3S2/c1-3-4-12-35-28(34-15-13-33(14-16-34)20-23-9-6-5-7-10-23)25(22(2)26(19-32)29(35)37)18-27-30(38)36(31(40)41-27)21-24-11-8-17-39-24/h5-7,9-10,18,24H,3-4,8,11-17,20-21H2,1-2H3
• InChIKey: ZJKFCUDGIJKISQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 81.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
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-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 5266652) is 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The InChIKey is ZJKFCUDGIJKISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S2/c1-3-4-12-35-28(34-15-13-33(14-16-34)20-23-9-6-5-7-10-23)25(22(2)26(19-32)29(35)37)18-27-30(38)36(31(40)41-27)21-24-11-8-17-39-24/h5-7,9-10,18,24H,3-4,8,11-17,20-21H2,1-2H3.

What are the key properties of 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 591.80 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 5266652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).