1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

C28H40N4O2S2 — CID 6317332

About 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 6317332) has the molecular formula C28H40N4O2S2 and a molecular weight of 528.79 g/mol. Its IUPAC name is 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 6317332
• Molecular Formula: C28H40N4O2S2
• Molecular Weight: 528.79 g/mol
• Exact Mass: 528.26
• IUPAC Name: 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCCC2)SC1=S
• InChI: InChI=1S/C28H40N4O2S2/c1-5-8-13-21(7-3)19-32-27(34)24(36-28(32)35)17-22-20(4)23(18-29)26(33)31(16-9-6-2)25(22)30-14-11-10-12-15-30/h17,21H,5-16,19H2,1-4H3/b24-17-
• InChIKey: LUBFBEOMPRWOFN-ULJHMMPZSA-N
• XLogP: 6.24
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.79
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (CID 6317332) is 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

What is the SMILES notation for 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The canonical SMILES for 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCCC2)SC1=S.

What is the InChIKey of 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The InChIKey is LUBFBEOMPRWOFN-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H40N4O2S2/c1-5-8-13-21(7-3)19-32-27(34)24(36-28(32)35)17-22-20(4)23(18-29)26(33)31(16-9-6-2)25(22)30-14-11-10-12-15-30/h17,21H,5-16,19H2,1-4H3/b24-17-.

What are the key properties of 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 528.79 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 6317332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).