1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

C20H23N3O4 — CID 7555994

About 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone (PubChem CID 7555994) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone.

Molecular Properties

• Compound Name: 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
• PubChem CID: 7555994
• Molecular Formula: C20H23N3O4
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.17
• IUPAC Name: 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
• SMILES: COC[C@H](C)n1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C
• InChI: InChI=1S/C20H23N3O4/c1-13-9-18(15(3)23(13)14(2)10-25-4)19(24)11-26-17-7-5-16(6-8-17)20-22-21-12-27-20/h5-9,12,14H,10-11H2,1-4H3/t14-/m0/s1
• InChIKey: VESHZPDGBVZMEE-AWEZNQCLSA-N
• XLogP: 3.62
• TPSA: 79.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?

The IUPAC name of 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone (CID 7555994) is 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone.

What is the SMILES notation for 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?

The canonical SMILES for 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone is COC[C@H](C)n1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C.

What is the InChIKey of 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?

The InChIKey is VESHZPDGBVZMEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13-9-18(15(3)23(13)14(2)10-25-4)19(24)11-26-17-7-5-16(6-8-17)20-22-21-12-27-20/h5-9,12,14H,10-11H2,1-4H3/t14-/m0/s1.

What are the key properties of 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?

1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone has a molecular weight of 369.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone is sourced from PubChem (CID 7555994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).