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

C23H28N4O2S2 — CID 5166395

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

3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5166395) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5166395
• Molecular Formula: C23H28N4O2S2
• Molecular Weight: 456.64 g/mol
• Exact Mass: 456.17
• IUPAC Name: 3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=Cc2c(N3CC(C)CC(C)C3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C23H28N4O2S2/c1-4-5-9-27-22(29)18(31-23(27)30)12-17-20(25-13-15(2)11-16(3)14-25)24-19-8-6-7-10-26(19)21(17)28/h6-8,10,12,15-16H,4-5,9,11,13-14H2,1-3H3
• InChIKey: OWJHAGOQAMBXCV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.64
LogP ≤ 5	4.18
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-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5166395) is 3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=Cc2c(N3CC(C)CC(C)C3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is OWJHAGOQAMBXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-4-5-9-27-22(29)18(31-23(27)30)12-17-20(25-13-15(2)11-16(3)14-25)24-19-8-6-7-10-26(19)21(17)28/h6-8,10,12,15-16H,4-5,9,11,13-14H2,1-3H3.

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

3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.64 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5166395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).