1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone

C16H19BrN4O2 — CID 119784058

About 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone

1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone (PubChem CID 119784058) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone
• PubChem CID: 119784058
• Molecular Formula: C16H19BrN4O2
• Molecular Weight: 379.26 g/mol
• Exact Mass: 378.07
• IUPAC Name: 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone
• SMILES: CNCC(=O)N1CCCC1c1nc(Cc2ccc(Br)cc2)no1
• InChI: InChI=1S/C16H19BrN4O2/c1-18-10-15(22)21-8-2-3-13(21)16-19-14(20-23-16)9-11-4-6-12(17)7-5-11/h4-7,13,18H,2-3,8-10H2,1H3
• InChIKey: TUJPFDULERWBPK-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.26
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone?

The IUPAC name of 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone (CID 119784058) is 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone.

What is the SMILES notation for 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone?

The canonical SMILES for 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCCC1c1nc(Cc2ccc(Br)cc2)no1.

What is the InChIKey of 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone?

The InChIKey is TUJPFDULERWBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-18-10-15(22)21-8-2-3-13(21)16-19-14(20-23-16)9-11-4-6-12(17)7-5-11/h4-7,13,18H,2-3,8-10H2,1H3.

What are the key properties of 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone?

1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 379.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 119784058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).