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

C23H22N6O3 — CID 118355210

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

[(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118355210) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is [(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118355210
• Molecular Formula: C23H22N6O3
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.18
• IUPAC Name: [(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: COc1cccc(-c2nnc([C@@H]3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)o2)c1
• InChI: InChI=1S/C23H22N6O3/c1-15-8-9-19(29-24-10-11-25-29)18(13-15)23(30)28-12-4-7-20(28)22-27-26-21(32-22)16-5-3-6-17(14-16)31-2/h3,5-6,8-11,13-14,20H,4,7,12H2,1-2H3/t20-/m0/s1
• InChIKey: HSZQIATYDTYNET-FQEVSTJZSA-N
• XLogP: 3.61
• TPSA: 99.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118355210) is [(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

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

The canonical SMILES for [(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is COc1cccc(-c2nnc([C@@H]3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)o2)c1.

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

The InChIKey is HSZQIATYDTYNET-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-15-8-9-19(29-24-10-11-25-29)18(13-15)23(30)28-12-4-7-20(28)22-27-26-21(32-22)16-5-3-6-17(14-16)31-2/h3,5-6,8-11,13-14,20H,4,7,12H2,1-2H3/t20-/m0/s1.

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

[(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 430.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118355210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).