2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol

C13H17N3O4S — CID 106398455

IUPAC2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol
SMILESCc1nc(CNCC(O)c2ccc(S(C)(=O)=O)cc2)no1
InChIInChI=1S/C13H17N3O4S/c1-9-15-13(16-20-9)8-14-7-12(17)10-3-5-11(6-4-10)21(2,18)19/h3-6,12,14,17H,7-8H2,1-2H3
InChIKeyRMCGHCNNMJIDPG-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.60
Rot. Bonds6

About 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol

2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 106398455) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol
PubChem CID106398455
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol
SMILESCc1nc(CNCC(O)c2ccc(S(C)(=O)=O)cc2)no1
InChIInChI=1S/C13H17N3O4S/c1-9-15-13(16-20-9)8-14-7-12(17)10-3-5-11(6-4-10)21(2,18)19/h3-6,12,14,17H,7-8H2,1-2H3
InChIKeyRMCGHCNNMJIDPG-UHFFFAOYSA-N
XLogP0.60
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(furan-2-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]ethanol
CID 106398102
1-(4-methylsulfonylphenyl)-2-[(4-propan-2-ylphenyl)methylamino]ethanol
CID 166178913
1-(2-chlorophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]ethanol
CID 106398104
2-(furan-2-ylmethylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60901127
1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol
CID 106401084
(2S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propane-1,2-diol
CID 106398321
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
1-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethylamino)ethanol
CID 104760199
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylpropan-1-amine
CID 113224953
2-(4-methylpentylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60969570
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol
CID 66090470
4-(ethylaminomethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106402266

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol (CID 106398455) is 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol is Cc1nc(CNCC(O)c2ccc(S(C)(=O)=O)cc2)no1.
What is the InChIKey of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is RMCGHCNNMJIDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-9-15-13(16-20-9)8-14-7-12(17)10-3-5-11(6-4-10)21(2,18)19/h3-6,12,14,17H,7-8H2,1-2H3.
What are the key properties of 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol?
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 311.36 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 106398455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).