11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C30H39N5O5S2 — CID 18805513

About 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 18805513) has the molecular formula C30H39N5O5S2 and a molecular weight of 613.81 g/mol. Its IUPAC name is 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 18805513
• Molecular Formula: C30H39N5O5S2
• Molecular Weight: 613.81 g/mol
• Exact Mass: 613.24
• IUPAC Name: 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(/C=C3/SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c(=O)n2c1
• InChI: InChI=1S/C30H39N5O5S2/c1-20-11-12-24-32-27(33-16-13-21(14-17-33)26(31)38)22(28(39)35(24)19-20)18-23-29(40)34(30(41)42-23)15-9-7-5-3-2-4-6-8-10-25(36)37/h11-12,18-19,21H,2-10,13-17H2,1H3,(H2,31,38)(H,36,37)/b23-18+
• InChIKey: GAMUNUAVCGCLPT-PTGBLXJZSA-N
• XLogP: 4.50
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.81
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 18805513) is 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(/C=C3/SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c(=O)n2c1.

What is the InChIKey of 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is GAMUNUAVCGCLPT-PTGBLXJZSA-N. The full InChI is InChI=1S/C30H39N5O5S2/c1-20-11-12-24-32-27(33-16-13-21(14-17-33)26(31)38)22(28(39)35(24)19-20)18-23-29(40)34(30(41)42-23)15-9-7-5-3-2-4-6-8-10-25(36)37/h11-12,18-19,21H,2-10,13-17H2,1H3,(H2,31,38)(H,36,37)/b23-18+.

What are the key properties of 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 613.81 g/mol, XLogP of 4.50, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5E)-5-[[2-(4-carbamoylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 18805513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).