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

C34H37N5O2S2 — CID 6317701

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

6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 6317701) has the molecular formula C34H37N5O2S2 and a molecular weight of 611.84 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 6317701
• Molecular Formula: C34H37N5O2S2
• Molecular Weight: 611.84 g/mol
• Exact Mass: 611.24
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C34H37N5O2S2/c1-4-5-15-38-31(37-18-16-36(17-19-37)22-26-9-7-6-8-10-26)28(25(3)29(21-35)32(38)40)20-30-33(41)39(34(42)43-30)23-27-13-11-24(2)12-14-27/h6-14,20H,4-5,15-19,22-23H2,1-3H3/b30-20-
• InChIKey: OOKVXJFTXILBKU-COEJQBHMSA-N
• XLogP: 5.86
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.84
LogP ≤ 5	5.86
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-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (CID 6317701) is 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is OOKVXJFTXILBKU-COEJQBHMSA-N. The full InChI is InChI=1S/C34H37N5O2S2/c1-4-5-15-38-31(37-18-16-36(17-19-37)22-26-9-7-6-8-10-26)28(25(3)29(21-35)32(38)40)20-30-33(41)39(34(42)43-30)23-27-13-11-24(2)12-14-27/h6-14,20H,4-5,15-19,22-23H2,1-3H3/b30-20-.

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

6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 611.84 g/mol, XLogP of 5.86, 9 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-4-methyl-5-[(Z)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).