1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine

C13H16BrN3O2S — CID 104634894

IUPAC1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine
SMILESCc1cc(-c2nc(C(N)COC3CCC3)no2)sc1Br
InChIInChI=1S/C13H16BrN3O2S/c1-7-5-10(20-11(7)14)13-16-12(17-19-13)9(15)6-18-8-3-2-4-8/h5,8-9H,2-4,6,15H2,1H3
InChIKeyYTCCTPVFCFAEMB-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.44
Rot. Bonds5

About 1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine

1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine (PubChem CID 104634894) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine.

Molecular Properties

Compound Name1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine
PubChem CID104634894
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine
SMILESCc1cc(-c2nc(C(N)COC3CCC3)no2)sc1Br
InChIInChI=1S/C13H16BrN3O2S/c1-7-5-10(20-11(7)14)13-16-12(17-19-13)9(15)6-18-8-3-2-4-8/h5,8-9H,2-4,6,15H2,1H3
InChIKeyYTCCTPVFCFAEMB-UHFFFAOYSA-N
XLogP3.44
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclobutyloxy-1-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634931
1-[5-(5-bromothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine
CID 107965435
1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635185
2-cyclobutyloxy-1-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 107940736
1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine
CID 107992820
2-cyclobutyloxy-1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634959
1-[5-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine
CID 104635052
2-cyclobutyloxy-1-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634860
2-cyclobutyloxy-1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634831
5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 79996322
1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 80538772
2-propoxy-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634285

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine?
The IUPAC name of 1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine (CID 104634894) is 1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine.
What is the SMILES notation for 1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine?
The canonical SMILES for 1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine is Cc1cc(-c2nc(C(N)COC3CCC3)no2)sc1Br.
What is the InChIKey of 1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine?
The InChIKey is YTCCTPVFCFAEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-7-5-10(20-11(7)14)13-16-12(17-19-13)9(15)6-18-8-3-2-4-8/h5,8-9H,2-4,6,15H2,1H3.
What are the key properties of 1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine?
1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine has a molecular weight of 358.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2-cyclobutyloxyethanamine is sourced from PubChem (CID 104634894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).