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

C28H29N5O2S2 — CID 3747285

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

3-cyclopentyl-5-[[7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3747285) has the molecular formula C28H29N5O2S2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 3-cyclopentyl-5-[[7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-5-[[7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3747285
• Molecular Formula: C28H29N5O2S2
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.18
• IUPAC Name: 3-cyclopentyl-5-[[7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(C=C3SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C28H29N5O2S2/c1-19-11-12-24-29-25(31-15-13-30(14-16-31)20-7-3-2-4-8-20)22(26(34)32(24)18-19)17-23-27(35)33(28(36)37-23)21-9-5-6-10-21/h2-4,7-8,11-12,17-18,21H,5-6,9-10,13-16H2,1H3
• InChIKey: YPKWMUAEKWUTLL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclopentyl-5-[[7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3747285) is 3-cyclopentyl-5-[[7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[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-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclopentyl-5-[[7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(C=C3SC(=S)N(C4CCCC4)C3=O)c(=O)n2c1.

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

The InChIKey is YPKWMUAEKWUTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S2/c1-19-11-12-24-29-25(31-15-13-30(14-16-31)20-7-3-2-4-8-20)22(26(34)32(24)18-19)17-23-27(35)33(28(36)37-23)21-9-5-6-10-21/h2-4,7-8,11-12,17-18,21H,5-6,9-10,13-16H2,1H3.

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

3-cyclopentyl-5-[[7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 531.71 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-5-[[7-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3747285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).