[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone

C25H29N3O3 — CID 7288453

About [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone

[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone (PubChem CID 7288453) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
• PubChem CID: 7288453
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
• SMILES: CCCCCc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)cc3)no2)cc1
• InChI: InChI=1S/C25H29N3O3/c1-3-4-5-7-18-9-11-20(12-10-18)25(29)28-17-6-8-22(28)24-26-23(27-31-24)19-13-15-21(30-2)16-14-19/h9-16,22H,3-8,17H2,1-2H3/t22-/m0/s1
• InChIKey: QHVXOSIDRCSHGB-QFIPXVFZSA-N
• XLogP: 5.46
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone?

The IUPAC name of [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone (CID 7288453) is [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone.

What is the SMILES notation for [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone?

The canonical SMILES for [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone is CCCCCc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)cc3)no2)cc1.

What is the InChIKey of [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone?

The InChIKey is QHVXOSIDRCSHGB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-4-5-7-18-9-11-20(12-10-18)25(29)28-17-6-8-22(28)24-26-23(27-31-24)19-13-15-21(30-2)16-14-19/h9-16,22H,3-8,17H2,1-2H3/t22-/m0/s1.

What are the key properties of [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone?

[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone has a molecular weight of 419.53 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone is sourced from PubChem (CID 7288453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).