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

C26H34N4O2S2 — CID 23430314

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

1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 23430314) has the molecular formula C26H34N4O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is 1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• PubChem CID: 23430314
• Molecular Formula: C26H34N4O2S2
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.21
• IUPAC Name: 1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H34N4O2S2/c1-4-5-12-29-23(28-13-10-17(2)11-14-28)20(18(3)21(16-27)24(29)31)15-22-25(32)30(26(33)34-22)19-8-6-7-9-19/h15,17,19H,4-14H2,1-3H3/b22-15+
• InChIKey: PJXBYGZGSSRIJX-PXLXIMEGSA-N
• XLogP: 5.21
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	5.21
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-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 23430314) is 1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is PJXBYGZGSSRIJX-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H34N4O2S2/c1-4-5-12-29-23(28-13-10-17(2)11-14-28)20(18(3)21(16-27)24(29)31)15-22-25(32)30(26(33)34-22)19-8-6-7-9-19/h15,17,19H,4-14H2,1-3H3/b22-15+.

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

1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 498.72 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23430314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).