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

C13H15N3OS — CID 79206750

IUPAC2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(C2Cc3ccccc3S2)n1
InChIInChI=1S/C13H15N3OS/c1-8(7-14)12-15-13(17-16-12)11-6-9-4-2-3-5-10(9)18-11/h2-5,8,11H,6-7,14H2,1H3
InChIKeyXOMZGTDBYAAPPK-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.52
Rot. Bonds3

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

2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 79206750) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID79206750
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(C2Cc3ccccc3S2)n1
InChIInChI=1S/C13H15N3OS/c1-8(7-14)12-15-13(17-16-12)11-6-9-4-2-3-5-10(9)18-11/h2-5,8,11H,6-7,14H2,1H3
InChIKeyXOMZGTDBYAAPPK-UHFFFAOYSA-N
XLogP2.52
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 79206750) is 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CC(CN)c1noc(C2Cc3ccccc3S2)n1.
What is the InChIKey of 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is XOMZGTDBYAAPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8(7-14)12-15-13(17-16-12)11-6-9-4-2-3-5-10(9)18-11/h2-5,8,11H,6-7,14H2,1H3.
What are the key properties of 2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 261.35 g/mol, XLogP of 2.52, 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]propan-1-amine is sourced from PubChem (CID 79206750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).