1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one

C17H21N3O4 — CID 97345130

IUPAC1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one
SMILESCCCC(=O)N1CCO[C@H](c2noc(-c3ccc(OC)cc3)n2)C1
InChIInChI=1S/C17H21N3O4/c1-3-4-15(21)20-9-10-23-14(11-20)16-18-17(24-19-16)12-5-7-13(22-2)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyWECCUXPNYPTGHK-AWEZNQCLSA-N
MW331.37 g/mol
LogP2.45
Rot. Bonds5

About 1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one

1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one (PubChem CID 97345130) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one
PubChem CID97345130
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one
SMILESCCCC(=O)N1CCO[C@H](c2noc(-c3ccc(OC)cc3)n2)C1
InChIInChI=1S/C17H21N3O4/c1-3-4-15(21)20-9-10-23-14(11-20)16-18-17(24-19-16)12-5-7-13(22-2)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyWECCUXPNYPTGHK-AWEZNQCLSA-N
XLogP2.45
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]-morpholin-4-ylmethanone
CID 75474719
N-ethyl-2-[(2R)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]acetamide
CID 97344606
2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
CID 75483942
N-ethyl-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylmorpholine-4-sulfonamide
CID 75474717
(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-(pyridin-2-ylmethyl)morpholine
CID 97344255
(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-(4-methoxypyrimidin-2-yl)morpholine
CID 97344123
1-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one
CID 166409198
3-(4-ethylphenyl)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]propan-1-one
CID 97344976
1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963379
2-(4-methoxyphenyl)-2-methyl-1-[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]propan-1-one
CID 97345083
1-[(2S)-2-[6-(4-methoxyphenyl)-2-pyridinyl]morpholin-4-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 125011310
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(2-phenylmorpholin-4-yl)ethanone
CID 110629799

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one?
The IUPAC name of 1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one (CID 97345130) is 1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one.
What is the SMILES notation for 1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one?
The canonical SMILES for 1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one is CCCC(=O)N1CCO[C@H](c2noc(-c3ccc(OC)cc3)n2)C1.
What is the InChIKey of 1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one?
The InChIKey is WECCUXPNYPTGHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-4-15(21)20-9-10-23-14(11-20)16-18-17(24-19-16)12-5-7-13(22-2)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one?
1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one has a molecular weight of 331.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]morpholin-4-yl]butan-1-one is sourced from PubChem (CID 97345130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).