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

C33H50N4O2S2 — CID 5266459

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

1-butyl-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 5266459) has the molecular formula C33H50N4O2S2 and a molecular weight of 598.92 g/mol. Its IUPAC name is 1-butyl-5-[(3-dodecyl-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-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• PubChem CID: 5266459
• Molecular Formula: C33H50N4O2S2
• Molecular Weight: 598.92 g/mol
• Exact Mass: 598.34
• IUPAC Name: 1-butyl-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CCC(C)CC2)SC1=S
• InChI: InChI=1S/C33H50N4O2S2/c1-5-7-9-10-11-12-13-14-15-16-20-37-32(39)29(41-33(37)40)23-27-26(4)28(24-34)31(38)36(19-8-6-2)30(27)35-21-17-25(3)18-22-35/h23,25H,5-22H2,1-4H3
• InChIKey: LHUYUCZREFKZIK-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.92
LogP ≤ 5	8.19
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 1-butyl-5-[(3-dodecyl-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-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 5266459) is 1-butyl-5-[(3-dodecyl-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-[(3-dodecyl-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-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is CCCCCCCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CCC(C)CC2)SC1=S.

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

The InChIKey is LHUYUCZREFKZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4O2S2/c1-5-7-9-10-11-12-13-14-15-16-20-37-32(39)29(41-33(37)40)23-27-26(4)28(24-34)31(38)36(19-8-6-2)30(27)35-21-17-25(3)18-22-35/h23,25H,5-22H2,1-4H3.

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

1-butyl-5-[(3-dodecyl-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 598.92 g/mol, XLogP of 8.19, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(3-dodecyl-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 5266459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).