6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile

C25H32N4O2S2 — CID 5265253

About 6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile

6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5265253) has the molecular formula C25H32N4O2S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5265253
• Molecular Formula: C25H32N4O2S2
• Molecular Weight: 484.69 g/mol
• Exact Mass: 484.20
• IUPAC Name: 6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCCCCC2)c(C=C2SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C25H32N4O2S2/c1-3-28-22(27-13-9-4-5-10-14-27)19(17(2)20(16-26)23(28)30)15-21-24(31)29(25(32)33-21)18-11-7-6-8-12-18/h15,18H,3-14H2,1-2H3
• InChIKey: NLBRROQAUKIXNF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.69
LogP ≤ 5	4.96
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 6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 5265253) is 6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCCCCC2)c(C=C2SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is NLBRROQAUKIXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S2/c1-3-28-22(27-13-9-4-5-10-14-27)19(17(2)20(16-26)23(28)30)15-21-24(31)29(25(32)33-21)18-11-7-6-8-12-18/h15,18H,3-14H2,1-2H3.

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

6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 484.69 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-5-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5265253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).