11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C32H46N4O4S2 — CID 23429893

About 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 23429893) has the molecular formula C32H46N4O4S2 and a molecular weight of 614.88 g/mol. Its IUPAC name is 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 23429893
• Molecular Formula: C32H46N4O4S2
• Molecular Weight: 614.88 g/mol
• Exact Mass: 614.30
• IUPAC Name: 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCn1c(N2CC(C)CC(C)C2)c(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H46N4O4S2/c1-5-15-35-29(34-20-22(2)17-23(3)21-34)25(24(4)26(19-33)30(35)39)18-27-31(40)36(32(41)42-27)16-13-11-9-7-6-8-10-12-14-28(37)38/h18,22-23H,5-17,20-21H2,1-4H3,(H,37,38)/b27-18+
• InChIKey: SXVHQIJCRRGYFO-OVVQPSECSA-N
• XLogP: 6.72
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.88
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
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 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 23429893) is 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCn1c(N2CC(C)CC(C)C2)c(/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is SXVHQIJCRRGYFO-OVVQPSECSA-N. The full InChI is InChI=1S/C32H46N4O4S2/c1-5-15-35-29(34-20-22(2)17-23(3)21-34)25(24(4)26(19-33)30(35)39)18-27-31(40)36(32(41)42-27)16-13-11-9-7-6-8-10-12-14-28(37)38/h18,22-23H,5-17,20-21H2,1-4H3,(H,37,38)/b27-18+.

What are the key properties of 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 614.88 g/mol, XLogP of 6.72, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 23429893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).