2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid

C16H20N4O3 — CID 119924431

IUPAC2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C16H20N4O3/c1-12(20-9-7-19(8-10-20)11-14(21)22)16-17-15(18-23-16)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,21,22)
InChIKeyZJKABZRABQAGME-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.50
Rot. Bonds5

About 2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid

2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid (PubChem CID 119924431) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
PubChem CID119924431
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C16H20N4O3/c1-12(20-9-7-19(8-10-20)11-14(21)22)16-17-15(18-23-16)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,21,22)
InChIKeyZJKABZRABQAGME-UHFFFAOYSA-N
XLogP1.50
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55432670
5-[1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 75831255
1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-2-ol
CID 111489338
N-methyl-N-(4-methylcyclohexyl)-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetamide
CID 78897300
3-phenyl-5-[1-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55703237
4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 55682874
N-(4-bromo-2-methylphenyl)-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetamide
CID 55703113
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
3-amino-2-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 120503166
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
(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
methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 78897308

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid (CID 119924431) is 2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid is CC(c1nc(-c2ccccc2)no1)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid?
The InChIKey is ZJKABZRABQAGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12(20-9-7-19(8-10-20)11-14(21)22)16-17-15(18-23-16)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,21,22).
What are the key properties of 2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid?
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 119924431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).