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

C28H32FN5O3S2 — CID 5266101

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

6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5266101) has the molecular formula C28H32FN5O3S2 and a molecular weight of 569.73 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 5266101
• Molecular Formula: C28H32FN5O3S2
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.19
• IUPAC Name: 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H32FN5O3S2/c1-4-10-33-25(32-14-12-31(13-15-32)21-8-6-20(29)7-9-21)22(19(2)23(18-30)26(33)35)17-24-27(36)34(28(38)39-24)11-5-16-37-3/h6-9,17H,4-5,10-16H2,1-3H3
• InChIKey: LZBBRBFAJRYCEF-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 81.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 5266101) is 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is LZBBRBFAJRYCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3S2/c1-4-10-33-25(32-14-12-31(13-15-32)21-8-6-20(29)7-9-21)22(19(2)23(18-30)26(33)35)17-24-27(36)34(28(38)39-24)11-5-16-37-3/h6-9,17H,4-5,10-16H2,1-3H3.

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

6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 569.73 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5266101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).