4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile

C25H32N4O3S2 — CID 23429849

About 4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile

4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile (PubChem CID 23429849) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
• PubChem CID: 23429849
• Molecular Formula: C25H32N4O3S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.19
• IUPAC Name: 4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C25H32N4O3S2/c1-4-9-28-22(27-10-5-7-16(2)14-27)19(17(3)20(13-26)23(28)30)12-21-24(31)29(25(33)34-21)15-18-8-6-11-32-18/h12,16,18H,4-11,14-15H2,1-3H3/b21-12+
• InChIKey: OVCBJMSEBSBOLW-CIAFOILYSA-N
• XLogP: 4.05
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile?

The IUPAC name of 4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile (CID 23429849) is 4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile?

The InChIKey is OVCBJMSEBSBOLW-CIAFOILYSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-4-9-28-22(27-10-5-7-16(2)14-27)19(17(3)20(13-26)23(28)30)12-21-24(31)29(25(33)34-21)15-18-8-6-11-32-18/h12,16,18H,4-11,14-15H2,1-3H3/b21-12+.

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

4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile has a molecular weight of 500.69 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23429849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).