3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one

C19H27N5O2 — CID 120503166

IUPAC3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
SMILESCC(N)C(C)C(=O)N1CCN(C(C)c2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C19H27N5O2/c1-13(14(2)20)19(25)24-11-9-23(10-12-24)15(3)18-21-17(22-26-18)16-7-5-4-6-8-16/h4-8,13-15H,9-12,20H2,1-3H3
InChIKeyWMVSMMJSQLOEPS-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.93
Rot. Bonds5

About 3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one

3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one (PubChem CID 120503166) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
PubChem CID120503166
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
SMILESCC(N)C(C)C(=O)N1CCN(C(C)c2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C19H27N5O2/c1-13(14(2)20)19(25)24-11-9-23(10-12-24)15(3)18-21-17(22-26-18)16-7-5-4-6-8-16/h4-8,13-15H,9-12,20H2,1-3H3
InChIKeyWMVSMMJSQLOEPS-UHFFFAOYSA-N
XLogP1.93
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119857144
2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119857124
4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 55682874
[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47012450
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
CID 119924431
7-amino-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]heptan-1-one
CID 119857095
(3-hydroxynaphthalen-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46403274
[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 46403273
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55432670
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
(3-methylthiophen-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065073

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one (CID 120503166) is 3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one is CC(N)C(C)C(=O)N1CCN(C(C)c2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of 3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one?
The InChIKey is WMVSMMJSQLOEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-13(14(2)20)19(25)24-11-9-23(10-12-24)15(3)18-21-17(22-26-18)16-7-5-4-6-8-16/h4-8,13-15H,9-12,20H2,1-3H3.
What are the key properties of 3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one?
3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one has a molecular weight of 357.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 120503166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).