(2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one

C20H27N3O4 — CID 129482326

IUPAC(2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one
SMILESCOC[C@H](C)C(=O)N1CCC(OC)(c2nc(Cc3ccccc3)no2)CC1
InChIInChI=1S/C20H27N3O4/c1-15(14-25-2)18(24)23-11-9-20(26-3,10-12-23)19-21-17(22-27-19)13-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3/t15-/m0/s1
InChIKeyMJNRYQPVKXSRAD-HNNXBMFYSA-N
MW373.45 g/mol
LogP2.41
Rot. Bonds7

About (2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one

(2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one (PubChem CID 129482326) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one
PubChem CID129482326
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one
SMILESCOC[C@H](C)C(=O)N1CCC(OC)(c2nc(Cc3ccccc3)no2)CC1
InChIInChI=1S/C20H27N3O4/c1-15(14-25-2)18(24)23-11-9-20(26-3,10-12-23)19-21-17(22-27-19)13-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3/t15-/m0/s1
InChIKeyMJNRYQPVKXSRAD-HNNXBMFYSA-N
XLogP2.41
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 128973667
3-benzyl-5-(4-methoxypiperidin-4-yl)-1,2,4-oxadiazole
CID 100656099
3-benzyl-5-[4-methoxy-1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]-1,2,4-oxadiazole
CID 128973495
3-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-1-cyclopropylpyrazin-2-one
CID 128973625
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
1-[(3aS,6aS)-3a-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2,2-dimethylpropan-1-one
CID 128968177
3-benzyl-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 63123739
4-[(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylpiperazine-1-carboxamide
CID 94172116
methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate
CID 94178799
1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 126758606
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methylpropanamide
CID 61464371
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
CID 103500383

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one?
The IUPAC name of (2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one (CID 129482326) is (2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one is COC[C@H](C)C(=O)N1CCC(OC)(c2nc(Cc3ccccc3)no2)CC1.
What is the InChIKey of (2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one?
The InChIKey is MJNRYQPVKXSRAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-15(14-25-2)18(24)23-11-9-20(26-3,10-12-23)19-21-17(22-27-19)13-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one?
(2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one has a molecular weight of 373.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-3-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 129482326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).