2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline

C14H16Br2N4O — CID 116808043

IUPAC2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline
SMILESNc1c(Br)cc(Br)cc1-c1nc(N2CCCCCC2)no1
InChIInChI=1S/C14H16Br2N4O/c15-9-7-10(12(17)11(16)8-9)13-18-14(19-21-13)20-5-3-1-2-4-6-20/h7-8H,1-6,17H2
InChIKeyZWVIGHANHUBMDI-UHFFFAOYSA-N
MW416.12 g/mol
LogP4.22
Rot. Bonds2

About 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline

2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline (PubChem CID 116808043) has the molecular formula C14H16Br2N4O and a molecular weight of 416.12 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline
PubChem CID116808043
Molecular FormulaC14H16Br2N4O
Molecular Weight416.12 g/mol
Exact Mass413.97
IUPAC Name2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline
SMILESNc1c(Br)cc(Br)cc1-c1nc(N2CCCCCC2)no1
InChIInChI=1S/C14H16Br2N4O/c15-9-7-10(12(17)11(16)8-9)13-18-14(19-21-13)20-5-3-1-2-4-6-20/h7-8H,1-6,17H2
InChIKeyZWVIGHANHUBMDI-UHFFFAOYSA-N
XLogP4.22
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.12
LogP ≤ 54.22
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

2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806836
5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
CID 107813852
4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806560
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 116808037
2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 55177881
6-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116808091
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
CID 114916062
2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79201847
3-fluoro-4-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 107795630
2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985859
2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104798121
2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114876714

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline?
The IUPAC name of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline (CID 116808043) is 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline.
What is the SMILES notation for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline?
The canonical SMILES for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline is Nc1c(Br)cc(Br)cc1-c1nc(N2CCCCCC2)no1.
What is the InChIKey of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline?
The InChIKey is ZWVIGHANHUBMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N4O/c15-9-7-10(12(17)11(16)8-9)13-18-14(19-21-13)20-5-3-1-2-4-6-20/h7-8H,1-6,17H2.
What are the key properties of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline?
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline has a molecular weight of 416.12 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline is sourced from PubChem (CID 116808043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).