5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C28H30FN5O2S2 — CID 4629987

About 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4629987) has the molecular formula C28H30FN5O2S2 and a molecular weight of 551.71 g/mol. Its IUPAC name is 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4629987
• Molecular Formula: C28H30FN5O2S2
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.18
• IUPAC Name: 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)C(=Cc2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C28H30FN5O2S2/c1-2-3-4-6-14-34-27(36)23(38-28(34)37)19-22-25(30-24-8-5-7-13-33(24)26(22)35)32-17-15-31(16-18-32)21-11-9-20(29)10-12-21/h5,7-13,19H,2-4,6,14-18H2,1H3
• InChIKey: IENBJEMRUADEFL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	4.94
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': '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 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4629987) is 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=Cc2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IENBJEMRUADEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S2/c1-2-3-4-6-14-34-27(36)23(38-28(34)37)19-22-25(30-24-8-5-7-13-33(24)26(22)35)32-17-15-31(16-18-32)21-11-9-20(29)10-12-21/h5,7-13,19H,2-4,6,14-18H2,1H3.

What are the key properties of 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 551.71 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4629987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).