(1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride

C11H15ClN4O3S — CID 162767988

IUPAC(1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
SMILESC[C@@H](N)c1nc(-c2ccnc(CS(C)(=O)=O)c2)no1.Cl
InChIInChI=1S/C11H14N4O3S.ClH/c1-7(12)11-14-10(15-18-11)8-3-4-13-9(5-8)6-19(2,16)17;/h3-5,7H,6,12H2,1-2H3;1H/t7-;/m1./s1
InChIKeySGPGAWWDPMVLFA-OGFXRTJISA-N
MW318.79 g/mol
LogP1.12
Rot. Bonds4

About (1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride

(1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride (PubChem CID 162767988) has the molecular formula C11H15ClN4O3S and a molecular weight of 318.79 g/mol. Its IUPAC name is (1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
PubChem CID162767988
Molecular FormulaC11H15ClN4O3S
Molecular Weight318.79 g/mol
Exact Mass318.06
IUPAC Name(1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
SMILESC[C@@H](N)c1nc(-c2ccnc(CS(C)(=O)=O)c2)no1.Cl
InChIInChI=1S/C11H14N4O3S.ClH/c1-7(12)11-14-10(15-18-11)8-3-4-13-9(5-8)6-19(2,16)17;/h3-5,7H,6,12H2,1-2H3;1H/t7-;/m1./s1
InChIKeySGPGAWWDPMVLFA-OGFXRTJISA-N
XLogP1.12
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-1-[3-[2-(methoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 155272323
(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 162768019
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
(1S)-1-[3-(4-ethyl-3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 156843988
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 102548765
(1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 155272222
1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 155272225
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63092751
1-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 119948388
1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847341
(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847309

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The IUPAC name of (1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride (CID 162767988) is (1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The canonical SMILES for (1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride is C[C@@H](N)c1nc(-c2ccnc(CS(C)(=O)=O)c2)no1.Cl.
What is the InChIKey of (1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
The InChIKey is SGPGAWWDPMVLFA-OGFXRTJISA-N. The full InChI is InChI=1S/C11H14N4O3S.ClH/c1-7(12)11-14-10(15-18-11)8-3-4-13-9(5-8)6-19(2,16)17;/h3-5,7H,6,12H2,1-2H3;1H/t7-;/m1./s1.
What are the key properties of (1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride?
(1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride has a molecular weight of 318.79 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[2-(methylsulfonylmethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride is sourced from PubChem (CID 162767988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).