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

C22H28N4O3S2 — CID 3383903

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

3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3383903) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3383903
• Molecular Formula: C22H28N4O3S2
• Molecular Weight: 460.63 g/mol
• Exact Mass: 460.16
• IUPAC Name: 3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(CCCOC)C1=O
• InChI: InChI=1S/C22H28N4O3S2/c1-4-5-6-10-23-19-16(20(27)26-14-15(2)8-9-18(26)24-19)13-17-21(28)25(22(30)31-17)11-7-12-29-3/h8-9,13-14,23H,4-7,10-12H2,1-3H3
• InChIKey: MYCZWNRJVWIRMC-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
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 3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3383903) is 3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCNc1nc2ccc(C)cn2c(=O)c1C=C1SC(=S)N(CCCOC)C1=O.

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

The InChIKey is MYCZWNRJVWIRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-4-5-6-10-23-19-16(20(27)26-14-15(2)8-9-18(26)24-19)13-17-21(28)25(22(30)31-17)11-7-12-29-3/h8-9,13-14,23H,4-7,10-12H2,1-3H3.

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

3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 460.63 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxypropyl)-5-[[7-methyl-4-oxo-2-(pentylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3383903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).