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

C25H32N4O2S2 — CID 5266761

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

1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 5266761) has the molecular formula C25H32N4O2S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 5266761
• Molecular Formula: C25H32N4O2S2
• Molecular Weight: 484.69 g/mol
• Exact Mass: 484.20
• IUPAC Name: 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CC(C)CC(C)C2)SC1=S
• InChI: InChI=1S/C25H32N4O2S2/c1-6-8-10-28-22(27-14-16(3)11-17(4)15-27)19(18(5)20(13-26)23(28)30)12-21-24(31)29(9-7-2)25(32)33-21/h7,12,16-17H,2,6,8-11,14-15H2,1,3-5H3
• InChIKey: HVMQYQNPEJNNBE-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.69
LogP ≤ 5	4.70
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': 'isolated_alkene', '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-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 5266761) is 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

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

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

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

The InChIKey is HVMQYQNPEJNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S2/c1-6-8-10-28-22(27-14-16(3)11-17(4)15-27)19(18(5)20(13-26)23(28)30)12-21-24(31)29(9-7-2)25(32)33-21/h7,12,16-17H,2,6,8-11,14-15H2,1,3-5H3.

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

1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 484.69 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 5266761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).