3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H28N4O2S2 — CID 3760623

About 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3760623) has the molecular formula C27H28N4O2S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3760623
• Molecular Formula: C27H28N4O2S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.17
• IUPAC Name: 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CC(C)CC(C)C3)c(C=C3SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C27H28N4O2S2/c1-17-9-10-23-28-24(29-13-18(2)11-19(3)14-29)21(25(32)30(23)15-17)12-22-26(33)31(27(34)35-22)16-20-7-5-4-6-8-20/h4-10,12,15,18-19H,11,13-14,16H2,1-3H3
• InChIKey: KIBFUFAIRDNYSA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.89
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-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3760623) is 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CC(C)CC(C)C3)c(C=C3SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1.

What is the InChIKey of 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KIBFUFAIRDNYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S2/c1-17-9-10-23-28-24(29-13-18(2)11-19(3)14-29)21(25(32)30(23)15-17)12-22-26(33)31(27(34)35-22)16-20-7-5-4-6-8-20/h4-10,12,15,18-19H,11,13-14,16H2,1-3H3.

What are the key properties of 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 504.68 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3760623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).