1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid

C29H34N4O2S — CID 58494076

About 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid

1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid (PubChem CID 58494076) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 58494076
• Molecular Formula: C29H34N4O2S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.24
• IUPAC Name: 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc(CCN4CCC(C(=O)O)CC4)c3CC)ns2)ccc1CC(C)C
• InChI: InChI=1S/C29H34N4O2S/c1-5-24-20(11-14-33-15-12-21(13-16-33)29(34)35)7-6-8-25(24)27-31-28(36-32-27)23-10-9-22(17-19(2)3)26(18-23)30-4/h6-10,18-19,21H,5,11-17H2,1-3H3,(H,34,35)
• InChIKey: MGUPPQGAFCTRIZ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 70.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid (CID 58494076) is 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid is [C-]#[N+]c1cc(-c2nc(-c3cccc(CCN4CCC(C(=O)O)CC4)c3CC)ns2)ccc1CC(C)C.

What is the InChIKey of 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid?

The InChIKey is MGUPPQGAFCTRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-5-24-20(11-14-33-15-12-21(13-16-33)29(34)35)7-6-8-25(24)27-31-28(36-32-27)23-10-9-22(17-19(2)3)26(18-23)30-4/h6-10,18-19,21H,5,11-17H2,1-3H3,(H,34,35).

What are the key properties of 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid?

1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 502.68 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58494076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).