4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline

C14H12BrN3OS — CID 115340288

IUPAC4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccc(CCc2nc(-c3cc(Br)cs3)no2)cc1
InChIInChI=1S/C14H12BrN3OS/c15-10-7-12(20-8-10)14-17-13(19-18-14)6-3-9-1-4-11(16)5-2-9/h1-2,4-5,7-8H,3,6,16H2
InChIKeyUIHBDQXQZYYNOY-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.93
Rot. Bonds4

About 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline

4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 115340288) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID115340288
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccc(CCc2nc(-c3cc(Br)cs3)no2)cc1
InChIInChI=1S/C14H12BrN3OS/c15-10-7-12(20-8-10)14-17-13(19-18-14)6-3-9-1-4-11(16)5-2-9/h1-2,4-5,7-8H,3,6,16H2
InChIKeyUIHBDQXQZYYNOY-UHFFFAOYSA-N
XLogP3.93
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340285
1-[5-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862931
4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 80549367
1-[5-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868184
2-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 167955044
4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340258
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073425
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide
CID 110902845
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 79803721
(1S)-2-amino-1-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107836939
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]acetamide
CID 47324014
3-(4-bromothiophen-2-yl)-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 47321770

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 115340288) is 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is Nc1ccc(CCc2nc(-c3cc(Br)cs3)no2)cc1.
What is the InChIKey of 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is UIHBDQXQZYYNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-10-7-12(20-8-10)14-17-13(19-18-14)6-3-9-1-4-11(16)5-2-9/h1-2,4-5,7-8H,3,6,16H2.
What are the key properties of 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 350.24 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 115340288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).