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

C28H32N4O2S2 — CID 23429656

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

4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile (PubChem CID 23429656) has the molecular formula C28H32N4O2S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
• PubChem CID: 23429656
• Molecular Formula: C28H32N4O2S2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.20
• IUPAC Name: 4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H32N4O2S2/c1-5-13-31-25(30-14-11-18(2)12-15-30)22(19(3)23(17-29)26(31)33)16-24-27(34)32(28(35)36-24)20(4)21-9-7-6-8-10-21/h6-10,16,18,20H,5,11-15H2,1-4H3/b24-16+
• InChIKey: RNOFYIUHTPPHNO-LFVJCYFKSA-N
• XLogP: 5.64
• 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	5.64
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 4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile?

The IUPAC name of 4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile (CID 23429656) is 4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

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

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

4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile has a molecular weight of 520.72 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23429656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).