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

C28H32N4O2S2 — CID 6316835

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

5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 6316835) has the molecular formula C28H32N4O2S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 6316835
• Molecular Formula: C28H32N4O2S2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.20
• IUPAC Name: 5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CC(C)CC(C)C2)c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H32N4O2S2/c1-5-11-31-25(30-15-18(2)12-19(3)16-30)22(20(4)23(14-29)26(31)33)13-24-27(34)32(28(35)36-24)17-21-9-7-6-8-10-21/h6-10,13,18-19H,5,11-12,15-17H2,1-4H3/b24-13-
• InChIKey: NRGKZSMZZVJIEL-CFRMEGHHSA-N
• XLogP: 5.32
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.32
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-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 6316835) is 5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CC(C)CC(C)C2)c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is NRGKZSMZZVJIEL-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H32N4O2S2/c1-5-11-31-25(30-15-18(2)12-19(3)16-30)22(20(4)23(14-29)26(31)33)13-24-27(34)32(28(35)36-24)17-21-9-7-6-8-10-21/h6-10,13,18-19H,5,11-12,15-17H2,1-4H3/b24-13-.

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

5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 520.72 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6316835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).