5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

C27H30N4O2S2 — CID 5266321

About 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 5266321) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• PubChem CID: 5266321
• Molecular Formula: C27H30N4O2S2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.18
• IUPAC Name: 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCCCC2)c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H30N4O2S2/c1-3-4-15-30-24(29-13-9-6-10-14-29)21(19(2)22(17-28)25(30)32)16-23-26(33)31(27(34)35-23)18-20-11-7-5-8-12-20/h5,7-8,11-12,16H,3-4,6,9-10,13-15,18H2,1-2H3
• InChIKey: XBUUSYUOQNGMAF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	5.22
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 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?

The IUPAC name of 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (CID 5266321) is 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is CCCCn1c(N2CCCCC2)c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is XBUUSYUOQNGMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-3-4-15-30-24(29-13-9-6-10-14-29)21(19(2)22(17-28)25(30)32)16-23-26(33)31(27(34)35-23)18-20-11-7-5-8-12-20/h5,7-8,11-12,16H,3-4,6,9-10,13-15,18H2,1-2H3.

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

5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 506.70 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 5266321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).