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

C26H28N4O2S2 — CID 4711400

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

5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile (PubChem CID 4711400) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
• PubChem CID: 4711400
• Molecular Formula: C26H28N4O2S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.17
• IUPAC Name: 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCCCC2)c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C26H28N4O2S2/c1-3-12-29-23(28-13-8-5-9-14-28)20(18(2)21(16-27)24(29)31)15-22-25(32)30(26(33)34-22)17-19-10-6-4-7-11-19/h4,6-7,10-11,15H,3,5,8-9,12-14,17H2,1-2H3
• InChIKey: JXZJILVOWTURSV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	4.83
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]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile (CID 4711400) is 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile is CCCn1c(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]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile?

The InChIKey is JXZJILVOWTURSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-3-12-29-23(28-13-8-5-9-14-28)20(18(2)21(16-27)24(29)31)15-22-25(32)30(26(33)34-22)17-19-10-6-4-7-11-19/h4,6-7,10-11,15H,3,5,8-9,12-14,17H2,1-2H3.

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

5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile has a molecular weight of 492.67 g/mol, XLogP of 4.83, 6 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]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 4711400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).