4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile

C21H18N4O3 — CID 91916591

About 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile

4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 91916591) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile
• PubChem CID: 91916591
• Molecular Formula: C21H18N4O3
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.14
• IUPAC Name: 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile
• SMILES: COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(C#N)cc3)n2)cc1
• InChI: InChI=1S/C21H18N4O3/c1-27-17-10-8-15(9-11-17)19-23-20(28-24-19)18-3-2-12-25(18)21(26)16-6-4-14(13-22)5-7-16/h4-11,18H,2-3,12H2,1H3/t18-/m0/s1
• InChIKey: YHWZVVSGSVOHLQ-SFHVURJKSA-N
• XLogP: 3.59
• TPSA: 92.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile?

The IUPAC name of 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile (CID 91916591) is 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile.

What is the SMILES notation for 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile?

The canonical SMILES for 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile is COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(C#N)cc3)n2)cc1.

What is the InChIKey of 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile?

The InChIKey is YHWZVVSGSVOHLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-27-17-10-8-15(9-11-17)19-23-20(28-24-19)18-3-2-12-25(18)21(26)16-6-4-14(13-22)5-7-16/h4-11,18H,2-3,12H2,1H3/t18-/m0/s1.

What are the key properties of 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile?

4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 374.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 91916591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).