N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

C15H22ClN3O4S — CID 120868199

IUPACN-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CCOc2ccc(S(C)(=O)=O)cc2)n1.Cl
InChIInChI=1S/C15H21N3O4S.ClH/c1-11(16-2)10-14-17-15(22-18-14)8-9-21-12-4-6-13(7-5-12)23(3,19)20;/h4-7,11,16H,8-10H2,1-3H3;1H
InChIKeyMABWTYVAWSPITE-UHFFFAOYSA-N
MW375.88 g/mol
LogP1.67
Rot. Bonds8

About N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 120868199) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID120868199
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC NameN-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CCOc2ccc(S(C)(=O)=O)cc2)n1.Cl
InChIInChI=1S/C15H21N3O4S.ClH/c1-11(16-2)10-14-17-15(22-18-14)8-9-21-12-4-6-13(7-5-12)23(3,19)20;/h4-7,11,16H,8-10H2,1-3H3;1H
InChIKeyMABWTYVAWSPITE-UHFFFAOYSA-N
XLogP1.67
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[2-(4-methoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866147
N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide;hydrochloride
CID 120867875
N-methyl-1-[5-[[4-(trifluoromethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866073
N-methyl-1-[5-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120866812
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120868799
4-chloro-N-methyl-N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 120867320
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide
CID 120868800
4-chloro-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120866044
3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 51081321
1-[5-[[4-(1,3-dithian-2-yl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865639
N-methyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351995

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 120868199) is N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CNC(C)Cc1noc(CCOc2ccc(S(C)(=O)=O)cc2)n1.Cl.
What is the InChIKey of N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is MABWTYVAWSPITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S.ClH/c1-11(16-2)10-14-17-15(22-18-14)8-9-21-12-4-6-13(7-5-12)23(3,19)20;/h4-7,11,16H,8-10H2,1-3H3;1H.
What are the key properties of N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 375.88 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 120868199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).