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

C28H32N4O2S — CID 58494070

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

1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 58494070) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 58494070
• Molecular Formula: C28H32N4O2S
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.22
• IUPAC Name: 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc(CN4CCC(C(=O)O)CC4)c3CC)ns2)ccc1CC(C)C
• InChI: InChI=1S/C28H32N4O2S/c1-5-23-22(17-32-13-11-19(12-14-32)28(33)34)7-6-8-24(23)26-30-27(35-31-26)21-10-9-20(15-18(2)3)25(16-21)29-4/h6-10,16,18-19H,5,11-15,17H2,1-3H3,(H,33,34)
• InChIKey: CVHPIHNPCJNWEP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 70.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	6.48
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-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 58494070) is 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is [C-]#[N+]c1cc(-c2nc(-c3cccc(CN4CCC(C(=O)O)CC4)c3CC)ns2)ccc1CC(C)C.

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

The InChIKey is CVHPIHNPCJNWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-5-23-22(17-32-13-11-19(12-14-32)28(33)34)7-6-8-24(23)26-30-27(35-31-26)21-10-9-20(15-18(2)3)25(16-21)29-4/h6-10,16,18-19H,5,11-15,17H2,1-3H3,(H,33,34).

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

1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 488.66 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-ethyl-3-[5-[3-isocyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58494070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).