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

C32H39N5O2S2 — CID 3340921

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

5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3340921) has the molecular formula C32H39N5O2S2 and a molecular weight of 589.83 g/mol. Its IUPAC name is 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3340921
• Molecular Formula: C32H39N5O2S2
• Molecular Weight: 589.83 g/mol
• Exact Mass: 589.25
• IUPAC Name: 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)C(=Cc2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C32H39N5O2S2/c1-4-6-10-24(5-2)22-37-31(39)27(41-32(37)40)19-26-29(33-28-14-13-23(3)20-36(28)30(26)38)35-17-15-34(16-18-35)21-25-11-8-7-9-12-25/h7-9,11-14,19-20,24H,4-6,10,15-18,21-22H2,1-3H3
• InChIKey: SURITPWGQAJLAL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 61.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.83
LogP ≤ 5	5.74
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 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3340921) is 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)C(=Cc2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S.

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

The InChIKey is SURITPWGQAJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2S2/c1-4-6-10-24(5-2)22-37-31(39)27(41-32(37)40)19-26-29(33-28-14-13-23(3)20-36(28)30(26)38)35-17-15-34(16-18-35)21-25-11-8-7-9-12-25/h7-9,11-14,19-20,24H,4-6,10,15-18,21-22H2,1-3H3.

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

5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 589.83 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-benzylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3340921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).