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

C32H39N5O2S2 — CID 23430456

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

6-(4-benzylpiperazin-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 23430456) has the molecular formula C32H39N5O2S2 and a molecular weight of 589.83 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23430456
• Molecular Formula: C32H39N5O2S2
• Molecular Weight: 589.83 g/mol
• Exact Mass: 589.25
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H39N5O2S2/c1-3-4-15-36-29(35-18-16-34(17-19-35)22-24-11-7-5-8-12-24)26(23(2)27(21-33)30(36)38)20-28-31(39)37(32(40)41-28)25-13-9-6-10-14-25/h5,7-8,11-12,20,25H,3-4,6,9-10,13-19,22H2,1-2H3/b28-20+
• InChIKey: ZGRCTYOOSYZZKK-VFCFBJKWSA-N
• XLogP: 5.68
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.83
LogP ≤ 5	5.68
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)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 23430456) is 6-(4-benzylpiperazin-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is ZGRCTYOOSYZZKK-VFCFBJKWSA-N. The full InChI is InChI=1S/C32H39N5O2S2/c1-3-4-15-36-29(35-18-16-34(17-19-35)22-24-11-7-5-8-12-24)26(23(2)27(21-33)30(36)38)20-28-31(39)37(32(40)41-28)25-13-9-6-10-14-25/h5,7-8,11-12,20,25H,3-4,6,9-10,13-19,22H2,1-2H3/b28-20+.

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

6-(4-benzylpiperazin-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 589.83 g/mol, XLogP of 5.68, 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)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23430456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).