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

C16H19BrN4O2 — CID 51271733

IUPAC1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
InChIInChI=1S/C16H19BrN4O2/c1-12(22)21-7-3-6-20(8-9-21)11-15-18-16(19-23-15)13-4-2-5-14(17)10-13/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyABCAOWAKYPLWLZ-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.55
Rot. Bonds3

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

1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 51271733) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID51271733
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2nc(-c3cccc(Br)c3)no2)CC1
InChIInChI=1S/C16H19BrN4O2/c1-12(22)21-7-3-6-20(8-9-21)11-15-18-16(19-23-15)13-4-2-5-14(17)10-13/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyABCAOWAKYPLWLZ-UHFFFAOYSA-N
XLogP2.55
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperidin-3-ol
CID 115874173
1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26384049
[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 43932653
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-tert-butylpiperidine-4-carboxamide
CID 38145803
N-(3-acetylphenyl)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38146308
[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 38146026
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclooctylpiperidine-4-carboxamide
CID 38146443
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-ethylphenyl)piperidine-4-carboxamide
CID 38145900
(3R)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963343
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 38146054

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 51271733) is 1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2nc(-c3cccc(Br)c3)no2)CC1.
What is the InChIKey of 1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ABCAOWAKYPLWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-12(22)21-7-3-6-20(8-9-21)11-15-18-16(19-23-15)13-4-2-5-14(17)10-13/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of 1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 379.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 51271733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).