5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

C26H34N4O2S2 — CID 3336731

About 5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3336731) has the molecular formula C26H34N4O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is 5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3336731
• Molecular Formula: C26H34N4O2S2
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.21
• IUPAC Name: 5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)C(=Cc2c(N3CCC(C)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C26H34N4O2S2/c1-3-4-5-6-7-9-15-30-25(32)21(34-26(30)33)18-20-23(28-16-12-19(2)13-17-28)27-22-11-8-10-14-29(22)24(20)31/h8,10-11,14,18-19H,3-7,9,12-13,15-17H2,1-2H3
• InChIKey: BRWREYUDAMLHFO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	5.49
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': 'Aliphatic_long_chain', '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-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3336731) is 5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)C(=Cc2c(N3CCC(C)CC3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is BRWREYUDAMLHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S2/c1-3-4-5-6-7-9-15-30-25(32)21(34-26(30)33)18-20-23(28-16-12-19(2)13-17-28)27-22-11-8-10-14-29(22)24(20)31/h8,10-11,14,18-19H,3-7,9,12-13,15-17H2,1-2H3.

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

5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.72 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3336731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).