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

C12H13N3OS — CID 79206746

IUPAC1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
SMILESCNCc1noc(C2Cc3ccccc3S2)n1
InChIInChI=1S/C12H13N3OS/c1-13-7-11-14-12(16-15-11)10-6-8-4-2-3-5-9(8)17-10/h2-5,10,13H,6-7H2,1H3
InChIKeyBIRGDKUKYRONAB-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.18
Rot. Bonds3

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

1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine (PubChem CID 79206746) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
PubChem CID79206746
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
SMILESCNCc1noc(C2Cc3ccccc3S2)n1
InChIInChI=1S/C12H13N3OS/c1-13-7-11-14-12(16-15-11)10-6-8-4-2-3-5-9(8)17-10/h2-5,10,13H,6-7H2,1H3
InChIKeyBIRGDKUKYRONAB-UHFFFAOYSA-N
XLogP2.18
TPSA50.95 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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 79206528
2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 79206750
N-methyl-1-[5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 115077172
5-(2,3-dihydro-1-benzothiophen-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958136
N-methyl-1-[5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 131165617
2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79213106
N-[[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 107127585
N-methyl-1-[5-(3-tricyclo[3.2.1.02,4]octanyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 104879922
1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-6-methyl-2-pyridinyl]-N-methylmethanamine
CID 79213878
N-[2-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 79205741
1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 79206033
1-[5-(1-ethylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078039

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine (CID 79206746) is 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine is CNCc1noc(C2Cc3ccccc3S2)n1.
What is the InChIKey of 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
The InChIKey is BIRGDKUKYRONAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-13-7-11-14-12(16-15-11)10-6-8-4-2-3-5-9(8)17-10/h2-5,10,13H,6-7H2,1H3.
What are the key properties of 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine?
1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine has a molecular weight of 247.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 79206746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).