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

C25H26FN5O2S2 — CID 3350024

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

6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 3350024) has the molecular formula C25H26FN5O2S2 and a molecular weight of 511.65 g/mol. Its IUPAC name is 6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 3350024
• Molecular Formula: C25H26FN5O2S2
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.15
• IUPAC Name: 6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: CCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccccc3F)CC2)SC1=S
• InChI: InChI=1S/C25H26FN5O2S2/c1-4-9-31-24(33)21(35-25(31)34)14-17-16(2)18(15-27)23(32)28(3)22(17)30-12-10-29(11-13-30)20-8-6-5-7-19(20)26/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: JMRFJKPVFJSDKX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.64
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]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 3350024) is 6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccccc3F)CC2)SC1=S.

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

The InChIKey is JMRFJKPVFJSDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S2/c1-4-9-31-24(33)21(35-25(31)34)14-17-16(2)18(15-27)23(32)28(3)22(17)30-12-10-29(11-13-30)20-8-6-5-7-19(20)26/h5-8,14H,4,9-13H2,1-3H3.

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

6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 511.65 g/mol, XLogP of 3.64, 5 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]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3350024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).