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

C25H34N4O2S2 — CID 5264307

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

5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 5264307) has the molecular formula C25H34N4O2S2 and a molecular weight of 486.71 g/mol. Its IUPAC name is 5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264307
• Molecular Formula: C25H34N4O2S2
• Molecular Weight: 486.71 g/mol
• Exact Mass: 486.21
• IUPAC Name: 5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCCC(C)C2)SC1=S
• InChI: InChI=1S/C25H34N4O2S2/c1-5-6-7-8-9-13-29-24(31)21(33-25(29)32)14-19-18(3)20(15-26)23(30)27(4)22(19)28-12-10-11-17(2)16-28/h14,17H,5-13,16H2,1-4H3
• InChIKey: QLGCJVMAXLVUOE-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.71
LogP ≤ 5	4.97
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 5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 5264307) is 5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is CCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCCC(C)C2)SC1=S.

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

The InChIKey is QLGCJVMAXLVUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S2/c1-5-6-7-8-9-13-29-24(31)21(33-25(29)32)14-19-18(3)20(15-26)23(30)27(4)22(19)28-12-10-11-17(2)16-28/h14,17H,5-13,16H2,1-4H3.

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

5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 486.71 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).