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

C27H30N4O2S2 — CID 6315373

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

6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 6315373) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 6315373
• Molecular Formula: C27H30N4O2S2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.18
• IUPAC Name: 6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(N2CC(C)CC(C)C2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C27H30N4O2S2/c1-17-12-18(2)16-30(15-17)24-21(19(3)22(14-28)25(32)29(24)4)13-23-26(33)31(27(34)35-23)11-10-20-8-6-5-7-9-20/h5-9,13,17-18H,10-12,15-16H2,1-4H3/b23-13-
• InChIKey: QSJYEFYXSOXNNK-QRVIBDJDSA-N
• XLogP: 4.49
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	4.49
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 6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 6315373) is 6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is Cc1c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(N2CC(C)CC(C)C2)n(C)c(=O)c1C#N.

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

The InChIKey is QSJYEFYXSOXNNK-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-17-12-18(2)16-30(15-17)24-21(19(3)22(14-28)25(32)29(24)4)13-23-26(33)31(27(34)35-23)11-10-20-8-6-5-7-9-20/h5-9,13,17-18H,10-12,15-16H2,1-4H3/b23-13-.

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

6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 506.70 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 6315373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).