N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine

C12H15N3O3S — CID 178135678

IUPACN-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine
SMILESCNCCOc1ccc(-c2nnc(S(C)=O)o2)cc1
InChIInChI=1S/C12H15N3O3S/c1-13-7-8-17-10-5-3-9(4-6-10)11-14-15-12(18-11)19(2)16/h3-6,13H,7-8H2,1-2H3
InChIKeyWFMDQXVXWSKOIM-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.07
Rot. Bonds6

About N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine

N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine (PubChem CID 178135678) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine
PubChem CID178135678
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine
SMILESCNCCOc1ccc(-c2nnc(S(C)=O)o2)cc1
InChIInChI=1S/C12H15N3O3S/c1-13-7-8-17-10-5-3-9(4-6-10)11-14-15-12(18-11)19(2)16/h3-6,13H,7-8H2,1-2H3
InChIKeyWFMDQXVXWSKOIM-UHFFFAOYSA-N
XLogP1.07
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]acetate
CID 177203858
2-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55043972
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2,5-bis(4-hex-3-enoxyphenyl)-1,3,4-oxadiazole
CID 57160867
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327
2-methylsulfinyl-5-[3-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-1,3,4-oxadiazole
CID 68664223
N-[2-[4-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]-2-methylpropanamide
CID 170022266
2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55044345
N-[2-(4-methoxyphenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 110390918
N-[2-(4-ethoxyphenoxy)ethyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 8530791

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine?
The IUPAC name of N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine (CID 178135678) is N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine.
What is the SMILES notation for N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine?
The canonical SMILES for N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine is CNCCOc1ccc(-c2nnc(S(C)=O)o2)cc1.
What is the InChIKey of N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine?
The InChIKey is WFMDQXVXWSKOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-13-7-8-17-10-5-3-9(4-6-10)11-14-15-12(18-11)19(2)16/h3-6,13H,7-8H2,1-2H3.
What are the key properties of N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine?
N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine has a molecular weight of 281.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(5-methylsulfinyl-1,3,4-oxadiazol-2-yl)phenoxy]ethanamine is sourced from PubChem (CID 178135678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).