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

C21H25N3O3S — CID 7611839

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

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7611839) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 7611839
• Molecular Formula: C21H25N3O3S
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.16
• IUPAC Name: 1-(2,5-dimethyl-1-propan-2-ylpyrrol-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)C)c3C)o2)c1
• InChI: InChI=1S/C21H25N3O3S/c1-13(2)24-15(4)10-18(16(24)5)19(25)12-28-21-23-22-20(27-21)11-26-17-8-6-7-14(3)9-17/h6-10,13H,11-12H2,1-5H3
• InChIKey: BKXADIIFUJCDQU-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 70.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 7611839) is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-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-propan-2-ylpyrrol-3-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-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)C)c3C)o2)c1.

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

The InChIKey is BKXADIIFUJCDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13(2)24-15(4)10-18(16(24)5)19(25)12-28-21-23-22-20(27-21)11-26-17-8-6-7-14(3)9-17/h6-10,13H,11-12H2,1-5H3.

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

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 399.52 g/mol, XLogP of 4.93, 8 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-propan-2-ylpyrrol-3-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7611839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).