1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one

C17H22N4O2 — CID 120892869

IUPAC1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCCC1c1nc(-c2ccc(CN)cc2)no1
InChIInChI=1S/C17H22N4O2/c1-2-15(22)21-10-4-3-5-14(21)17-19-16(20-23-17)13-8-6-12(11-18)7-9-13/h6-9,14H,2-5,10-11,18H2,1H3
InChIKeyLWEFEZIOLDLVSY-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.66
Rot. Bonds4

About 1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one

1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 120892869) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID120892869
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCCC1c1nc(-c2ccc(CN)cc2)no1
InChIInChI=1S/C17H22N4O2/c1-2-15(22)21-10-4-3-5-14(21)17-19-16(20-23-17)13-8-6-12(11-18)7-9-13/h6-9,14H,2-5,10-11,18H2,1H3
InChIKeyLWEFEZIOLDLVSY-UHFFFAOYSA-N
XLogP2.66
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 120892517
1-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 812538
1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760304
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 813041
ethyl 4-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
CID 42760428
cyclopropyl-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760653
6-amino-1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7296938
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 4537441
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]heptan-1-one
CID 4310348
1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7327576
(4-ethylphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 4018131

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one (CID 120892869) is 1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCCCC1c1nc(-c2ccc(CN)cc2)no1.
What is the InChIKey of 1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is LWEFEZIOLDLVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-15(22)21-10-4-3-5-14(21)17-19-16(20-23-17)13-8-6-12(11-18)7-9-13/h6-9,14H,2-5,10-11,18H2,1H3.
What are the key properties of 1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 120892869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).