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

C13H15N3OS — CID 79213106

IUPAC2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(C2CSc3ccccc32)n1
InChIInChI=1S/C13H15N3OS/c1-14-7-6-12-15-13(17-16-12)10-8-18-11-5-3-2-4-9(10)11/h2-5,10,14H,6-8H2,1H3
InChIKeyUHBKTWQONAVCIM-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.07
Rot. Bonds4

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

2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (PubChem CID 79213106) 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-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
PubChem CID79213106
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
SMILESCNCCc1noc(C2CSc3ccccc32)n1
InChIInChI=1S/C13H15N3OS/c1-14-7-6-12-15-13(17-16-12)10-8-18-11-5-3-2-4-9(10)11/h2-5,10,14H,6-8H2,1H3
InChIKeyUHBKTWQONAVCIM-UHFFFAOYSA-N
XLogP2.07
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.07
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-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine (CID 79213106) is 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is CNCCc1noc(C2CSc3ccccc32)n1.
What is the InChIKey of 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
The InChIKey is UHBKTWQONAVCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-14-7-6-12-15-13(17-16-12)10-8-18-11-5-3-2-4-9(10)11/h2-5,10,14H,6-8H2,1H3.
What are the key properties of 2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine?
2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine has a molecular weight of 261.35 g/mol, XLogP of 2.07, 4 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-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 79213106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).