6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

C26H36N4O2S2 — CID 5267093

About 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 5267093) has the molecular formula C26H36N4O2S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 5267093
• Molecular Formula: C26H36N4O2S2
• Molecular Weight: 500.73 g/mol
• Exact Mass: 500.23
• IUPAC Name: 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCCCC2)SC1=S
• InChI: InChI=1S/C26H36N4O2S2/c1-4-6-10-16-30-25(32)22(34-26(30)33)17-20-19(3)21(18-27)24(31)29(15-7-5-2)23(20)28-13-11-8-9-12-14-28/h17H,4-16H2,1-3H3
• InChIKey: OGNDDYUZYWNNNE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.73
LogP ≤ 5	5.60
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': '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-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 5267093) is 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCCCC2)SC1=S.

What is the InChIKey of 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The InChIKey is OGNDDYUZYWNNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S2/c1-4-6-10-16-30-25(32)22(34-26(30)33)17-20-19(3)21(18-27)24(31)29(15-7-5-2)23(20)28-13-11-8-9-12-14-28/h17H,4-16H2,1-3H3.

What are the key properties of 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 500.73 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 5267093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).