6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile

C32H40FN5O2S2 — CID 5266087

About 6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile

6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5266087) has the molecular formula C32H40FN5O2S2 and a molecular weight of 609.84 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 5266087
• Molecular Formula: C32H40FN5O2S2
• Molecular Weight: 609.84 g/mol
• Exact Mass: 609.26
• IUPAC Name: 6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S
• InChI: InChI=1S/C32H40FN5O2S2/c1-4-6-7-8-9-10-16-38-31(40)28(42-32(38)41)21-26-23(3)27(22-34)30(39)37(15-5-2)29(26)36-19-17-35(18-20-36)25-13-11-24(33)12-14-25/h11-14,21H,4-10,15-20H2,1-3H3
• InChIKey: VEYNFMKZFVALCR-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.84
LogP ≤ 5	6.47
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': 'Aliphatic_long_chain', '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-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile (CID 5266087) is 6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile is CCCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S.

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

The InChIKey is VEYNFMKZFVALCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O2S2/c1-4-6-7-8-9-10-16-38-31(40)28(42-32(38)41)21-26-23(3)27(22-34)30(39)37(15-5-2)29(26)36-19-17-35(18-20-36)25-13-11-24(33)12-14-25/h11-14,21H,4-10,15-20H2,1-3H3.

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

6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 609.84 g/mol, XLogP of 6.47, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5266087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).