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

C31H29N5O2S2 — CID 3930383

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

3-benzyl-5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3930383) has the molecular formula C31H29N5O2S2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 3-benzyl-5-[[2-(4-benzylpiperazin-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-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3930383
• Molecular Formula: C31H29N5O2S2
• Molecular Weight: 567.74 g/mol
• Exact Mass: 567.18
• IUPAC Name: 3-benzyl-5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(C=C3SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C31H29N5O2S2/c1-22-12-13-27-32-28(34-16-14-33(15-17-34)20-23-8-4-2-5-9-23)25(29(37)35(27)19-22)18-26-30(38)36(31(39)40-26)21-24-10-6-3-7-11-24/h2-13,18-19H,14-17,20-21H2,1H3
• InChIKey: PRFSHCGPZHDTKI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.74
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(4-benzylpiperazin-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-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3930383) is 3-benzyl-5-[[2-(4-benzylpiperazin-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-(4-benzylpiperazin-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-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(C=C3SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1.

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

The InChIKey is PRFSHCGPZHDTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2S2/c1-22-12-13-27-32-28(34-16-14-33(15-17-34)20-23-8-4-2-5-9-23)25(29(37)35(27)19-22)18-26-30(38)36(31(39)40-26)21-24-10-6-3-7-11-24/h2-13,18-19H,14-17,20-21H2,1H3.

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

3-benzyl-5-[[2-(4-benzylpiperazin-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 567.74 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[2-(4-benzylpiperazin-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 3930383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).