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

C28H32FN5O2S2 — CID 6317051

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

6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 6317051) has the molecular formula C28H32FN5O2S2 and a molecular weight of 553.73 g/mol. Its IUPAC name is 6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[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-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 6317051
• Molecular Formula: C28H32FN5O2S2
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.20
• IUPAC Name: 6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2\SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H32FN5O2S2/c1-5-10-33-25(32-13-11-31(12-14-32)23-9-7-6-8-22(23)29)20(19(4)21(16-30)26(33)35)15-24-27(36)34(17-18(2)3)28(37)38-24/h6-9,15,18H,5,10-14,17H2,1-4H3/b24-15-
• InChIKey: NPEYANBITATRHG-IWIPYMOSSA-N
• XLogP: 4.76
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	4.76
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-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[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-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile (CID 6317051) is 6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[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-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[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-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCN(c3ccccc3F)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-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is NPEYANBITATRHG-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H32FN5O2S2/c1-5-10-33-25(32-13-11-31(12-14-32)23-9-7-6-8-22(23)29)20(19(4)21(16-30)26(33)35)15-24-27(36)34(17-18(2)3)28(37)38-24/h6-9,15,18H,5,10-14,17H2,1-4H3/b24-15-.

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

6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 553.73 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6317051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).