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

C26H27N3O3S — CID 42986621

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

1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 42986621) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 42986621
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• SMILES: Cc1cccc(OCc2nnc(SCC(=O)c3cc(C)n(C(C)c4ccccc4)c3C)o2)c1
• InChI: InChI=1S/C26H27N3O3S/c1-17-9-8-12-22(13-17)31-15-25-27-28-26(32-25)33-16-24(30)23-14-18(2)29(20(23)4)19(3)21-10-6-5-7-11-21/h5-14,19H,15-16H2,1-4H3
• InChIKey: RDNPHVTUZACZLV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 70.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 42986621) is 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cccc(OCc2nnc(SCC(=O)c3cc(C)n(C(C)c4ccccc4)c3C)o2)c1.

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

The InChIKey is RDNPHVTUZACZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17-9-8-12-22(13-17)31-15-25-27-28-26(32-25)33-16-24(30)23-14-18(2)29(20(23)4)19(3)21-10-6-5-7-11-21/h5-14,19H,15-16H2,1-4H3.

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

1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 461.59 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 42986621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).