6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C28H38N4O4S2 — CID 6317793

About 6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 6317793) has the molecular formula C28H38N4O4S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 6317793
• Molecular Formula: C28H38N4O4S2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.23
• IUPAC Name: 6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCCCn1c(N2CC(C)CC(C)C2)c(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H38N4O4S2/c1-5-6-11-31-25(30-16-18(2)13-19(3)17-30)21(20(4)22(15-29)26(31)35)14-23-27(36)32(28(37)38-23)12-9-7-8-10-24(33)34/h14,18-19H,5-13,16-17H2,1-4H3,(H,33,34)/b23-14-
• InChIKey: YGPUJDGZWRREMW-UCQKPKSFSA-N
• XLogP: 5.16
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	5.16
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-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 6317793) is 6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCCCn1c(N2CC(C)CC(C)C2)c(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is YGPUJDGZWRREMW-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H38N4O4S2/c1-5-6-11-31-25(30-16-18(2)13-19(3)17-30)21(20(4)22(15-29)26(31)35)14-23-27(36)32(28(37)38-23)12-9-7-8-10-24(33)34/h14,18-19H,5-13,16-17H2,1-4H3,(H,33,34)/b23-14-.

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

6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 558.77 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 6317793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).