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

C26H36N4O2S2 — CID 5266412

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

1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 5266412) has the molecular formula C26H36N4O2S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 5266412
• Molecular Formula: C26H36N4O2S2
• Molecular Weight: 500.73 g/mol
• Exact Mass: 500.23
• IUPAC Name: 1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-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)c2N2CCC(C)CC2)SC1=S
• InChI: InChI=1S/C26H36N4O2S2/c1-5-7-9-13-30-25(32)22(34-26(30)33)16-20-19(4)21(17-27)24(31)29(12-8-6-2)23(20)28-14-10-18(3)11-15-28/h16,18H,5-15H2,1-4H3
• InChIKey: WANWHUSEJGZXFE-UHFFFAOYSA-N
• XLogP: 5.46
• 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	5.46
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 1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 5266412) is 1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-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)c2N2CCC(C)CC2)SC1=S.

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

The InChIKey is WANWHUSEJGZXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S2/c1-5-7-9-13-30-25(32)22(34-26(30)33)16-20-19(4)21(17-27)24(31)29(12-8-6-2)23(20)28-14-10-18(3)11-15-28/h16,18H,5-15H2,1-4H3.

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

1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-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 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 5266412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).