3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H32N4O2S2 — CID 5133210

About 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5133210) has the molecular formula C26H32N4O2S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5133210
• Molecular Formula: C26H32N4O2S2
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.20
• IUPAC Name: 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(C4CCCCC4)C3=O)c(N3CC(C)CC(C)C3)nc12
• InChI: InChI=1S/C26H32N4O2S2/c1-16-12-17(2)15-28(14-16)23-20(24(31)29-11-7-8-18(3)22(29)27-23)13-21-25(32)30(26(33)34-21)19-9-5-4-6-10-19/h7-8,11,13,16-17,19H,4-6,9-10,12,14-15H2,1-3H3
• InChIKey: IRMWWONYJGHRQL-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	5.02
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 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5133210) is 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(C=C3SC(=S)N(C4CCCCC4)C3=O)c(N3CC(C)CC(C)C3)nc12.

What is the InChIKey of 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IRMWWONYJGHRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S2/c1-16-12-17(2)15-28(14-16)23-20(24(31)29-11-7-8-18(3)22(29)27-23)13-21-25(32)30(26(33)34-21)19-9-5-4-6-10-19/h7-8,11,13,16-17,19H,4-6,9-10,12,14-15H2,1-3H3.

What are the key properties of 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 496.70 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5133210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).