6-[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]hexanoic acid

C27H36N4O4S2 — CID 5265830

About 6-[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]hexanoic acid

6-[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]hexanoic acid (PubChem CID 5265830) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 6-[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]hexanoic acid.

Molecular Properties

• Compound Name: 6-[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]hexanoic acid
• PubChem CID: 5265830
• Molecular Formula: C27H36N4O4S2
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.22
• IUPAC Name: 6-[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]hexanoic acid
• SMILES: CCCn1c(N2CC(C)CC(C)C2)c(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H36N4O4S2/c1-5-10-30-24(29-15-17(2)12-18(3)16-29)20(19(4)21(14-28)25(30)34)13-22-26(35)31(27(36)37-22)11-8-6-7-9-23(32)33/h13,17-18H,5-12,15-16H2,1-4H3,(H,32,33)
• InChIKey: WGLCVXVEJJNSAP-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	4.77
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 6-[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]hexanoic acid?

The IUPAC name of 6-[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]hexanoic acid (CID 5265830) is 6-[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]hexanoic acid.

What is the SMILES notation for 6-[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]hexanoic acid?

The canonical SMILES for 6-[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]hexanoic acid is CCCn1c(N2CC(C)CC(C)C2)c(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-[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]hexanoic acid?

The InChIKey is WGLCVXVEJJNSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S2/c1-5-10-30-24(29-15-17(2)12-18(3)16-29)20(19(4)21(14-28)25(30)34)13-22-26(35)31(27(36)37-22)11-8-6-7-9-23(32)33/h13,17-18H,5-12,15-16H2,1-4H3,(H,32,33).

What are the key properties of 6-[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]hexanoic acid?

6-[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]hexanoic acid has a molecular weight of 544.74 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[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]hexanoic acid is sourced from PubChem (CID 5265830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).