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

C15H22ClN3O3S — CID 120867452

IUPACN-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1-c1nc(CC(C)NC)no1.Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-4-9-22(19,20)13-8-6-5-7-12(13)15-17-14(18-21-15)10-11(2)16-3;/h5-8,11,16H,4,9-10H2,1-3H3;1H
InChIKeyRGDJYGWOYNSMCV-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.49
Rot. Bonds7

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

N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 120867452) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID120867452
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC NameN-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1-c1nc(CC(C)NC)no1.Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-4-9-22(19,20)13-8-6-5-7-12(13)15-17-14(18-21-15)10-11(2)16-3;/h5-8,11,16H,4,9-10H2,1-3H3;1H
InChIKeyRGDJYGWOYNSMCV-UHFFFAOYSA-N
XLogP2.49
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-N-phenylbenzenesulfonamide;hydrochloride
CID 120869121
N-methyl-1-(2-propylsulfonylphenyl)propan-2-amine
CID 63199727
N-methyl-1-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867072
N-methyl-1-[5-(2-methyl-6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120865067
N-(2-methoxyethyl)-4-methyl-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120865690
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866559
2-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 120868586
N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120865123
N-ethyl-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 120867248
(2,5-dimethylphenyl)-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone;hydrochloride
CID 120865027
N-methyl-1-[5-(4-methyl-3-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120866360
1-[5-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867655

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 120867452) is N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CCCS(=O)(=O)c1ccccc1-c1nc(CC(C)NC)no1.Cl.
What is the InChIKey of N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is RGDJYGWOYNSMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.ClH/c1-4-9-22(19,20)13-8-6-5-7-12(13)15-17-14(18-21-15)10-11(2)16-3;/h5-8,11,16H,4,9-10H2,1-3H3;1H.
What are the key properties of N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 120867452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).