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

C27H36N4O2S2 — CID 5266782

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

1-butyl-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5266782) has the molecular formula C27H36N4O2S2 and a molecular weight of 512.75 g/mol. Its IUPAC name is 1-butyl-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5266782
• Molecular Formula: C27H36N4O2S2
• Molecular Weight: 512.75 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-butyl-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CC(C)CC(C)C2)c(C=C2SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H36N4O2S2/c1-5-6-11-30-24(29-15-17(2)12-18(3)16-29)21(19(4)22(14-28)25(30)32)13-23-26(33)31(27(34)35-23)20-9-7-8-10-20/h13,17-18,20H,5-12,15-16H2,1-4H3
• InChIKey: XRFHXIIRDIHFSD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.75
LogP ≤ 5	5.45
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-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 5266782) is 1-butyl-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CC(C)CC(C)C2)c(C=C2SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is XRFHXIIRDIHFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S2/c1-5-6-11-30-24(29-15-17(2)12-18(3)16-29)21(19(4)22(14-28)25(30)32)13-23-26(33)31(27(34)35-23)20-9-7-8-10-20/h13,17-18,20H,5-12,15-16H2,1-4H3.

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

1-butyl-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 512.75 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5266782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).