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

C25H30N4O2S2 — CID 5116989

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

3-cyclopentyl-5-[[7-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5116989) has the molecular formula C25H30N4O2S2 and a molecular weight of 482.68 g/mol. Its IUPAC name is 3-cyclopentyl-5-[[7-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-5-[[7-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5116989
• Molecular Formula: C25H30N4O2S2
• Molecular Weight: 482.68 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3-cyclopentyl-5-[[7-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(NC3CCC(C)CC3)c(C=C3SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C25H30N4O2S2/c1-15-7-10-17(11-8-15)26-22-19(23(30)28-14-16(2)9-12-21(28)27-22)13-20-24(31)29(25(32)33-20)18-5-3-4-6-18/h9,12-15,17-18,26H,3-8,10-11H2,1-2H3
• InChIKey: QGLGSKDPOGANAG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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-cyclopentyl-5-[[7-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclopentyl-5-[[7-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5116989) is 3-cyclopentyl-5-[[7-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclopentyl-5-[[7-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(NC3CCC(C)CC3)c(C=C3SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1.

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

The InChIKey is QGLGSKDPOGANAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S2/c1-15-7-10-17(11-8-15)26-22-19(23(30)28-14-16(2)9-12-21(28)27-22)13-20-24(31)29(25(32)33-20)18-5-3-4-6-18/h9,12-15,17-18,26H,3-8,10-11H2,1-2H3.

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

3-cyclopentyl-5-[[7-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.68 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-5-[[7-methyl-2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5116989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).