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

C25H34N4O2S2 — CID 6316831

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

6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 6316831) has the molecular formula C25H34N4O2S2 and a molecular weight of 486.71 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 6316831
• Molecular Formula: C25H34N4O2S2
• Molecular Weight: 486.71 g/mol
• Exact Mass: 486.21
• IUPAC Name: 6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CC(C)CC(C)C2)c(/C=C2\SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C25H34N4O2S2/c1-7-8-28-22(27-13-16(4)9-17(5)14-27)19(18(6)20(11-26)23(28)30)10-21-24(31)29(12-15(2)3)25(32)33-21/h10,15-17H,7-9,12-14H2,1-6H3/b21-10-
• InChIKey: NCZKXPJCKYDELE-FBHDLOMBSA-N
• XLogP: 4.78
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.71
LogP ≤ 5	4.78
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)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile (CID 6316831) is 6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CC(C)CC(C)C2)c(/C=C2\SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is NCZKXPJCKYDELE-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H34N4O2S2/c1-7-8-28-22(27-13-16(4)9-17(5)14-27)19(18(6)20(11-26)23(28)30)10-21-24(31)29(12-15(2)3)25(32)33-21/h10,15-17H,7-9,12-14H2,1-6H3/b21-10-.

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

6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 486.71 g/mol, XLogP of 4.78, 6 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)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6316831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).