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

C26H24N4O4S2 — CID 4180038

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

3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4180038) has the molecular formula C26H24N4O4S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4180038
• Molecular Formula: C26H24N4O4S2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.12
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC1CCCN(c2nc3ccccn3c(=O)c2C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)C1
• InChI: InChI=1S/C26H24N4O4S2/c1-16-5-4-9-28(13-16)23-18(24(31)29-10-3-2-6-22(29)27-23)12-21-25(32)30(26(35)36-21)14-17-7-8-19-20(11-17)34-15-33-19/h2-3,6-8,10-12,16H,4-5,9,13-15H2,1H3
• InChIKey: BHUFZMNJPDMBMP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4180038) is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylpiperidin-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-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CCCN(c2nc3ccccn3c(=O)c2C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)C1.

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

The InChIKey is BHUFZMNJPDMBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S2/c1-16-5-4-9-28(13-16)23-18(24(31)29-10-3-2-6-22(29)27-23)12-21-25(32)30(26(35)36-21)14-17-7-8-19-20(11-17)34-15-33-19/h2-3,6-8,10-12,16H,4-5,9,13-15H2,1H3.

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

3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 520.64 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4180038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).