5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H24N4O2S2 — CID 3844658

About 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3844658) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3844658
• Molecular Formula: C21H24N4O2S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.13
• IUPAC Name: 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCCCC3)c(C=C3SC(=S)N(C(C)C)C3=O)c(=O)n2c1
• InChI: InChI=1S/C21H24N4O2S2/c1-13(2)25-20(27)16(29-21(25)28)11-15-18(23-9-5-4-6-10-23)22-17-8-7-14(3)12-24(17)19(15)26/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: GAMSAPBOFWOSAO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	3.60
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 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3844658) is 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCCCC3)c(C=C3SC(=S)N(C(C)C)C3=O)c(=O)n2c1.

What is the InChIKey of 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GAMSAPBOFWOSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-13(2)25-20(27)16(29-21(25)28)11-15-18(23-9-5-4-6-10-23)22-17-8-7-14(3)12-24(17)19(15)26/h7-8,11-13H,4-6,9-10H2,1-3H3.

What are the key properties of 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 428.58 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3844658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).