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

C20H24N4O2S2 — CID 23429476

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

6-(azepan-1-yl)-1-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 23429476) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 6-(azepan-1-yl)-1-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-1-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 23429476
• Molecular Formula: C20H24N4O2S2
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.13
• IUPAC Name: 6-(azepan-1-yl)-1-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCCCCC2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C20H24N4O2S2/c1-4-24-17(23-9-7-5-6-8-10-23)14(13(2)15(12-21)18(24)25)11-16-19(26)22(3)20(27)28-16/h11H,4-10H2,1-3H3/b16-11+
• InChIKey: NMGISRUOSBWEHI-LFIBNONCSA-N
• XLogP: 3.26
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	3.26
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)-1-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(azepan-1-yl)-1-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (CID 23429476) is 6-(azepan-1-yl)-1-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

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

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

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

The InChIKey is NMGISRUOSBWEHI-LFIBNONCSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-4-24-17(23-9-7-5-6-8-10-23)14(13(2)15(12-21)18(24)25)11-16-19(26)22(3)20(27)28-16/h11H,4-10H2,1-3H3/b16-11+.

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

6-(azepan-1-yl)-1-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 416.57 g/mol, XLogP of 3.26, 3 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-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23429476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).