3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H33N5O3S2 — CID 3355522

About 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3355522) has the molecular formula C25H33N5O3S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3355522
• Molecular Formula: C25H33N5O3S2
• Molecular Weight: 515.71 g/mol
• Exact Mass: 515.20
• IUPAC Name: 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)C(=Cc2c(NC3CC(C)(C)NC(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C25H33N5O3S2/c1-15-7-8-19-27-20(26-16-12-24(2,3)28-25(4,5)13-16)17(21(31)30(19)14-15)11-18-22(32)29(9-10-33-6)23(34)35-18/h7-8,11,14,16,26,28H,9-10,12-13H2,1-6H3
• InChIKey: KZSVXGLEAIGCAF-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.71
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
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-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3355522) is 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2c(NC3CC(C)(C)NC(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S.

What is the InChIKey of 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KZSVXGLEAIGCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S2/c1-15-7-8-19-27-20(26-16-12-24(2,3)28-25(4,5)13-16)17(21(31)30(19)14-15)11-18-22(32)29(9-10-33-6)23(34)35-18/h7-8,11,14,16,26,28H,9-10,12-13H2,1-6H3.

What are the key properties of 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 515.71 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethyl)-5-[[7-methyl-4-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3355522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).