2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine

C12H15N3O3S — CID 55137085

IUPAC2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESCS(=O)(=O)Cc1noc(CC(N)c2ccccc2)n1
InChIInChI=1S/C12H15N3O3S/c1-19(16,17)8-11-14-12(18-15-11)7-10(13)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3
InChIKeyNYJADZYSJNPYSF-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.86
Rot. Bonds5

About 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine

2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (PubChem CID 55137085) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.

Molecular Properties

Compound Name2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
PubChem CID55137085
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESCS(=O)(=O)Cc1noc(CC(N)c2ccccc2)n1
InChIInChI=1S/C12H15N3O3S/c1-19(16,17)8-11-14-12(18-15-11)7-10(13)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3
InChIKeyNYJADZYSJNPYSF-UHFFFAOYSA-N
XLogP0.86
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63349793
1-phenyl-2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62551888
[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 63844903
1-cyclopentyl-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine
CID 71986907
3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62943721
2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 79202062
2-methyl-1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 64670875
3-butyl-5-(1-phenylethylsulfonylmethyl)-1,2,4-oxadiazole
CID 78876855
4-[(2S)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905697
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 43102262
(2R)-2-amino-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 94451312
5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 75374964

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The IUPAC name of 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (CID 55137085) is 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.
What is the SMILES notation for 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The canonical SMILES for 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is CS(=O)(=O)Cc1noc(CC(N)c2ccccc2)n1.
What is the InChIKey of 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The InChIKey is NYJADZYSJNPYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-19(16,17)8-11-14-12(18-15-11)7-10(13)9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3.
What are the key properties of 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine has a molecular weight of 281.34 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is sourced from PubChem (CID 55137085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).