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

C29H32N4O3S2 — CID 5129110

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

5-[[2-(4-benzylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5129110) has the molecular formula C29H32N4O3S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 5-[[2-(4-benzylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(4-benzylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5129110
• Molecular Formula: C29H32N4O3S2
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.19
• IUPAC Name: 5-[[2-(4-benzylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCCN1C(=O)C(=Cc2c(N3CCC(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C29H32N4O3S2/c1-20-9-10-25-30-26(31-14-11-22(12-15-31)17-21-7-4-3-5-8-21)23(27(34)33(25)19-20)18-24-28(35)32(29(37)38-24)13-6-16-36-2/h3-5,7-10,18-19,22H,6,11-17H2,1-2H3
• InChIKey: HAQXJNCBYHDMRL-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	4.70
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': 'Aliphatic_long_chain', '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 5-[[2-(4-benzylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(4-benzylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5129110) is 5-[[2-(4-benzylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(4-benzylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)C(=Cc2c(N3CCC(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S.

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

The InChIKey is HAQXJNCBYHDMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S2/c1-20-9-10-25-30-26(31-14-11-22(12-15-31)17-21-7-4-3-5-8-21)23(27(34)33(25)19-20)18-24-28(35)32(29(37)38-24)13-6-16-36-2/h3-5,7-10,18-19,22H,6,11-17H2,1-2H3.

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

5-[[2-(4-benzylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 548.73 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-benzylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5129110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).