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

C14H12BrN3OS — CID 115340285

IUPAC4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccc(CCc2nc(-c3ccc(Br)s3)no2)cc1
InChIInChI=1S/C14H12BrN3OS/c15-12-7-6-11(20-12)14-17-13(19-18-14)8-3-9-1-4-10(16)5-2-9/h1-2,4-7H,3,8,16H2
InChIKeyRSNUZSHRQZNWQM-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.93
Rot. Bonds4

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

4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 115340285) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID115340285
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccc(CCc2nc(-c3ccc(Br)s3)no2)cc1
InChIInChI=1S/C14H12BrN3OS/c15-12-7-6-11(20-12)14-17-13(19-18-14)8-3-9-1-4-10(16)5-2-9/h1-2,4-7H,3,8,16H2
InChIKeyRSNUZSHRQZNWQM-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-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340288
4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340258
1-amino-3-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002187
4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 82008132
4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 80502975
2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482954
N-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 79258771
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396
4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525067
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911395
2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide
CID 154806250
4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116702947

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 115340285) is 4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is Nc1ccc(CCc2nc(-c3ccc(Br)s3)no2)cc1.
What is the InChIKey of 4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is RSNUZSHRQZNWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-12-7-6-11(20-12)14-17-13(19-18-14)8-3-9-1-4-10(16)5-2-9/h1-2,4-7H,3,8,16H2.
What are the key properties of 4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
4-[2-[3-(5-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-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 115340285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).