5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline

C14H17BrN4O — CID 107813852

IUPAC5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
SMILESNc1cc(-c2nc(N3CCCCCC3)no2)ccc1Br
InChIInChI=1S/C14H17BrN4O/c15-11-6-5-10(9-12(11)16)13-17-14(18-20-13)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,16H2
InChIKeyJZSYDSPLFGEWAG-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.46
Rot. Bonds2

About 5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline

5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline (PubChem CID 107813852) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline.

Molecular Properties

Compound Name5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
PubChem CID107813852
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
SMILESNc1cc(-c2nc(N3CCCCCC3)no2)ccc1Br
InChIInChI=1S/C14H17BrN4O/c15-11-6-5-10(9-12(11)16)13-17-14(18-20-13)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,16H2
InChIKeyJZSYDSPLFGEWAG-UHFFFAOYSA-N
XLogP3.46
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline
CID 116808043
2-fluoro-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116807492
2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 107813765
5-(2,3-dihydro-1H-isoindol-5-yl)-3-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 116806663
4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 10037288
6-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116808091
2-bromo-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813735
2-bromo-5-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813758
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 116808037
[5-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)furan-2-yl]methanamine
CID 116807317
4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806560
2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813828

Frequently Asked Questions

What is the IUPAC name of 5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline?
The IUPAC name of 5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline (CID 107813852) is 5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline.
What is the SMILES notation for 5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline?
The canonical SMILES for 5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline is Nc1cc(-c2nc(N3CCCCCC3)no2)ccc1Br.
What is the InChIKey of 5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline?
The InChIKey is JZSYDSPLFGEWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c15-11-6-5-10(9-12(11)16)13-17-14(18-20-13)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,16H2.
What are the key properties of 5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline?
5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline has a molecular weight of 337.22 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline is sourced from PubChem (CID 107813852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).