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

C22H28N4O2S2 — CID 5264920

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

6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5264920) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264920
• Molecular Formula: C22H28N4O2S2
• Molecular Weight: 444.63 g/mol
• Exact Mass: 444.17
• IUPAC Name: 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CC(C)CC(C)C2)SC1=S
• InChI: InChI=1S/C22H28N4O2S2/c1-6-25-19(24-11-13(3)8-14(4)12-24)16(15(5)17(10-23)20(25)27)9-18-21(28)26(7-2)22(29)30-18/h9,13-14H,6-8,11-12H2,1-5H3
• InChIKey: XNJIQOOVSJZIHF-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.63
LogP ≤ 5	3.75
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-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 5264920) is 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CC(C)CC(C)C2)SC1=S.

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

The InChIKey is XNJIQOOVSJZIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-6-25-19(24-11-13(3)8-14(4)12-24)16(15(5)17(10-23)20(25)27)9-18-21(28)26(7-2)22(29)30-18/h9,13-14H,6-8,11-12H2,1-5H3.

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

6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 444.63 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).