2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine

C12H13N3OS — CID 79206528

IUPAC2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESNCCc1noc(C2Cc3ccccc3S2)n1
InChIInChI=1S/C12H13N3OS/c13-6-5-11-14-12(16-15-11)10-7-8-3-1-2-4-9(8)17-10/h1-4,10H,5-7,13H2
InChIKeySGOFOFYXHKNJRB-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.96
Rot. Bonds3

About 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine

2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 79206528) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID79206528
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESNCCc1noc(C2Cc3ccccc3S2)n1
InChIInChI=1S/C12H13N3OS/c13-6-5-11-14-12(16-15-11)10-7-8-3-1-2-4-9(8)17-10/h1-4,10H,5-7,13H2
InChIKeySGOFOFYXHKNJRB-UHFFFAOYSA-N
XLogP1.96
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 79206746
2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 79206750
2-[5-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 63589294
2-[5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 62720048
5-(2,3-dihydro-1-benzothiophen-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958136
2-(2,3-dihydro-1-benzothiophen-2-yl)-1,3-benzoxazol-5-amine
CID 79214923
4-[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 117058529
1-[5-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 106894106
2-[5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 113433999
N-[2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 79205741
3-butyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,2,4-oxadiazole
CID 79404336
2-[5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 115077901

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 79206528) is 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine is NCCc1noc(C2Cc3ccccc3S2)n1.
What is the InChIKey of 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is SGOFOFYXHKNJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-6-5-11-14-12(16-15-11)10-7-8-3-1-2-4-9(8)17-10/h1-4,10H,5-7,13H2.
What are the key properties of 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 247.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 79206528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).