2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone

C25H25N3O2S — CID 41272791

About 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone (PubChem CID 41272791) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
• PubChem CID: 41272791
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c(C)n1[C@H](C)c1ccccc1
• InChI: InChI=1S/C25H25N3O2S/c1-17-14-22(19(3)28(17)18(2)21-12-8-5-9-13-21)23(29)16-31-25-27-26-24(30-25)15-20-10-6-4-7-11-20/h4-14,18H,15-16H2,1-3H3/t18-/m1/s1
• InChIKey: GIZDRCTVBDXBDX-GOSISDBHSA-N
• XLogP: 5.66
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone?

The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone (CID 41272791) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone?

The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c(C)n1[C@H](C)c1ccccc1.

What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone?

The InChIKey is GIZDRCTVBDXBDX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-14-22(19(3)28(17)18(2)21-12-8-5-9-13-21)23(29)16-31-25-27-26-24(30-25)15-20-10-6-4-7-11-20/h4-14,18H,15-16H2,1-3H3/t18-/m1/s1.

What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone?

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone has a molecular weight of 431.56 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 41272791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).