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

C23H30N4O2S2 — CID 5266751

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

1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 5266751) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 5266751
• Molecular Formula: C23H30N4O2S2
• Molecular Weight: 458.65 g/mol
• Exact Mass: 458.18
• IUPAC Name: 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CC(C)CC(C)C2)c(C=C2SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C23H30N4O2S2/c1-6-7-8-27-20(26-12-14(2)9-15(3)13-26)17(16(4)18(11-24)21(27)28)10-19-22(29)25(5)23(30)31-19/h10,14-15H,6-9,12-13H2,1-5H3
• InChIKey: RTSBCDFNJARAKB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.65
LogP ≤ 5	4.14
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 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (CID 5266751) is 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CC(C)CC(C)C2)c(C=C2SC(=S)N(C)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is RTSBCDFNJARAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c1-6-7-8-27-20(26-12-14(2)9-15(3)13-26)17(16(4)18(11-24)21(27)28)10-19-22(29)25(5)23(30)31-19/h10,14-15H,6-9,12-13H2,1-5H3.

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

1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 458.65 g/mol, XLogP of 4.14, 5 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-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5266751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).