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

C26H26N4O2S2 — CID 4671090

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

3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4671090) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4671090
• Molecular Formula: C26H26N4O2S2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.15
• IUPAC Name: 3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN(c1nc2ccccn2c(=O)c1C=C1SC(=S)N(Cc2ccccc2)C1=O)C1CCCCC1
• InChI: InChI=1S/C26H26N4O2S2/c1-28(19-12-6-3-7-13-19)23-20(24(31)29-15-9-8-14-22(29)27-23)16-21-25(32)30(26(33)34-21)17-18-10-4-2-5-11-18/h2,4-5,8-11,14-16,19H,3,6-7,12-13,17H2,1H3
• InChIKey: DXCOGKAAYIUQGK-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	4.86
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 3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4671090) is 3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-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-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(c1nc2ccccn2c(=O)c1C=C1SC(=S)N(Cc2ccccc2)C1=O)C1CCCCC1.

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

The InChIKey is DXCOGKAAYIUQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-28(19-12-6-3-7-13-19)23-20(24(31)29-15-9-8-14-22(29)27-23)16-21-25(32)30(26(33)34-21)17-18-10-4-2-5-11-18/h2,4-5,8-11,14-16,19H,3,6-7,12-13,17H2,1H3.

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

3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.65 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[2-[cyclohexyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4671090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).