2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone

C21H23N5O3 — CID 99993910

IUPAC2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1
InChIInChI=1S/C21H23N5O3/c1-15-5-2-3-7-18(15)28-14-20(27)26-10-4-6-16(13-26)11-19-24-21(25-29-19)17-12-22-8-9-23-17/h2-3,5,7-9,12,16H,4,6,10-11,13-14H2,1H3/t16-/m1/s1
InChIKeyXEWKXEVDMQUHCK-MRXNPFEDSA-N
MW393.45 g/mol
LogP2.70
Rot. Bonds6

About 2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone

2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 99993910) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
PubChem CID99993910
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1
InChIInChI=1S/C21H23N5O3/c1-15-5-2-3-7-18(15)28-14-20(27)26-10-4-6-16(13-26)11-19-24-21(25-29-19)17-12-22-8-9-23-17/h2-3,5,7-9,12,16H,4,6,10-11,13-14H2,1H3/t16-/m1/s1
InChIKeyXEWKXEVDMQUHCK-MRXNPFEDSA-N
XLogP2.70
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 90642368
2-(benzimidazol-1-yl)-1-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 99993760
2-cyclopentylsulfanyl-1-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 90642127
N-propan-2-yl-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642397
naphthalen-1-yl-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642217
1-phenyl-4-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 90642251
3-[2-oxo-2-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 99994008
2-propyl-1-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]pentan-1-one
CID 90642167
N-(3,5-dimethoxyphenyl)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642396
[(3S)-oxolan-3-yl]-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99994207
(2-methyl-1,3-thiazol-4-yl)-[(3S)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99993788
N-(3-phenylpropyl)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642399

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (CID 99993910) is 2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is Cc1ccccc1OCC(=O)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1.
What is the InChIKey of 2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is XEWKXEVDMQUHCK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-15-5-2-3-7-18(15)28-14-20(27)26-10-4-6-16(13-26)11-19-24-21(25-29-19)17-12-22-8-9-23-17/h2-3,5,7-9,12,16H,4,6,10-11,13-14H2,1H3/t16-/m1/s1.
What are the key properties of 2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 393.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99993910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).