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

C30H36N4O2S2 — CID 5264219

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

6-(4-benzylpiperidin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 5264219) has the molecular formula C30H36N4O2S2 and a molecular weight of 548.78 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264219
• Molecular Formula: C30H36N4O2S2
• Molecular Weight: 548.78 g/mol
• Exact Mass: 548.23
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCC(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C30H36N4O2S2/c1-4-5-6-10-15-34-29(36)26(38-30(34)37)19-24-21(2)25(20-31)28(35)32(3)27(24)33-16-13-23(14-17-33)18-22-11-8-7-9-12-22/h7-9,11-12,19,23H,4-6,10,13-18H2,1-3H3
• InChIKey: AUYXAGUEMQERPH-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.78
LogP ≤ 5	5.81
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 6-(4-benzylpiperidin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 5264219) is 6-(4-benzylpiperidin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCC(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is AUYXAGUEMQERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2S2/c1-4-5-6-10-15-34-29(36)26(38-30(34)37)19-24-21(2)25(20-31)28(35)32(3)27(24)33-16-13-23(14-17-33)18-22-11-8-7-9-12-22/h7-9,11-12,19,23H,4-6,10,13-18H2,1-3H3.

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

6-(4-benzylpiperidin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 548.78 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).