5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole

C₂₀H₂₀ClN₃O₂S — CID 166387170

About 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole

5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole (PubChem CID 166387170) has the molecular formula C₂₀H₂₀ClN₃O₂S and a molecular weight of 401.92 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole
• PubChem CID: 166387170
• Molecular Formula: C₂₀H₂₀ClN₃O₂S
• Molecular Weight: 401.92 g/mol
• Exact Mass: 401.10
• IUPAC Name: 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole
• SMILES: Clc1ccc(SCCCc2nc(-c3ccnc(OC4CCC4)c3)no2)cc1
• InChI: InChI=1S/C20H20ClN3O2S/c21-15-6-8-17(9-7-15)27-12-2-5-18-23-20(24-26-18)14-10-11-22-19(13-14)25-16-3-1-4-16/h6-11,13,16H,1-5,12H2
• InChIKey: NPNJUNVQTKXOPJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 61.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.92
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole?

The IUPAC name of 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole (CID 166387170) is 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole.

What is the SMILES notation for 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole?

The canonical SMILES for 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole is Clc1ccc(SCCCc2nc(-c3ccnc(OC4CCC4)c3)no2)cc1.

What is the InChIKey of 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole?

The InChIKey is NPNJUNVQTKXOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-15-6-8-17(9-7-15)27-12-2-5-18-23-20(24-26-18)14-10-11-22-19(13-14)25-16-3-1-4-16/h6-11,13,16H,1-5,12H2.

What are the key properties of 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole?

5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 401.92 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 166387170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166387170 — identifiers, structure, computed properties (public domain)

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