ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate

C20H25N3O4 — CID 42760340

IUPACethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(c2nc(-c3cccc(C)c3)no2)CC1
InChIInChI=1S/C20H25N3O4/c1-3-26-18(25)8-7-17(24)23-11-9-15(10-12-23)20-21-19(22-27-20)16-6-4-5-14(2)13-16/h4-6,13,15H,3,7-12H2,1-2H3
InChIKeyCZFQZXWLLZXLSW-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.09
Rot. Bonds6

About ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 42760340) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
PubChem CID42760340
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nameethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(c2nc(-c3cccc(C)c3)no2)CC1
InChIInChI=1S/C20H25N3O4/c1-3-26-18(25)8-7-17(24)23-11-9-15(10-12-23)20-21-19(22-27-20)16-6-4-5-14(2)13-16/h4-6,13,15H,3,7-12H2,1-2H3
InChIKeyCZFQZXWLLZXLSW-UHFFFAOYSA-N
XLogP3.09
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 42760280
6-amino-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 3334833
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]heptan-1-one
CID 42760296
2-methoxy-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 3879155
1-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]decan-1-one
CID 3309254
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one
CID 3589573
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 146948181
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
N-[4-[5-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53001355
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 42760505
1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760304

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate (CID 42760340) is ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(c2nc(-c3cccc(C)c3)no2)CC1.
What is the InChIKey of ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is CZFQZXWLLZXLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-26-18(25)8-7-17(24)23-11-9-15(10-12-23)20-21-19(22-27-20)16-6-4-5-14(2)13-16/h4-6,13,15H,3,7-12H2,1-2H3.
What are the key properties of ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 371.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 42760340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).