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

C21H25N3O3S — CID 40818538

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

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 40818538) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 40818538
• Molecular Formula: C21H25N3O3S
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.16
• IUPAC Name: 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C
• InChI: InChI=1S/C21H25N3O3S/c1-14-10-18(16(3)24(14)15(2)12-26-4)19(25)13-28-21-23-22-20(27-21)11-17-8-6-5-7-9-17/h5-10,15H,11-13H2,1-4H3/t15-/m0/s1
• InChIKey: PTDNPDPRFLMNCK-HNNXBMFYSA-N
• XLogP: 4.26
• TPSA: 70.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 40818538) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone.

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

The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is COC[C@H](C)n1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C.

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

The InChIKey is PTDNPDPRFLMNCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-10-18(16(3)24(14)15(2)12-26-4)19(25)13-28-21-23-22-20(27-21)11-17-8-6-5-7-9-17/h5-10,15H,11-13H2,1-4H3/t15-/m0/s1.

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

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 399.52 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 40818538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).