3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine

C11H14BrN3OS — CID 79803721

IUPAC3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)(CC)c1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C11H14BrN3OS/c1-3-11(13,4-2)10-14-9(15-16-10)8-5-7(12)6-17-8/h5-6H,3-4,13H2,1-2H3
InChIKeyQATHDJPFFRBBAE-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.53
Rot. Bonds4

About 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine

3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 79803721) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound Name3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID79803721
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)(CC)c1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C11H14BrN3OS/c1-3-11(13,4-2)10-14-9(15-16-10)8-5-7(12)6-17-8/h5-6H,3-4,13H2,1-2H3
InChIKeyQATHDJPFFRBBAE-UHFFFAOYSA-N
XLogP3.53
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 79803721) is 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCC(N)(CC)c1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is QATHDJPFFRBBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c1-3-11(13,4-2)10-14-9(15-16-10)8-5-7(12)6-17-8/h5-6H,3-4,13H2,1-2H3.
What are the key properties of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 316.22 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 79803721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).