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

C33H30N4O4S2 — CID 5208743

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

3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5208743) has the molecular formula C33H30N4O4S2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperidin-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-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5208743
• Molecular Formula: C33H30N4O4S2
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.17
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperidin-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(Cc4ccc5c(c4)OCO5)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12
• InChI: InChI=1S/C33H30N4O4S2/c1-21-6-5-13-36-29(21)34-30(35-14-11-23(12-15-35)16-22-7-3-2-4-8-22)25(31(36)38)18-28-32(39)37(33(42)43-28)19-24-9-10-26-27(17-24)41-20-40-26/h2-10,13,17-18,23H,11-12,14-16,19-20H2,1H3
• InChIKey: LYBJYYWWDCQSAH-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 76.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.59
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-(4-benzylpiperidin-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-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5208743) is 3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperidin-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-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperidin-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-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperidin-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(Cc4ccc5c(c4)OCO5)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12.

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

The InChIKey is LYBJYYWWDCQSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S2/c1-21-6-5-13-36-29(21)34-30(35-14-11-23(12-15-35)16-22-7-3-2-4-8-22)25(31(36)38)18-28-32(39)37(33(42)43-28)19-24-9-10-26-27(17-24)41-20-40-26/h2-10,13,17-18,23H,11-12,14-16,19-20H2,1H3.

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

3-(1,3-benzodioxol-5-ylmethyl)-5-[[2-(4-benzylpiperidin-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 610.76 g/mol, XLogP of 5.59, 6 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-(4-benzylpiperidin-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 5208743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).