4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid

C14H15ClN4O4 — CID 141086189

IUPAC4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2noc(-c3cc(Cl)ccc3O)n2)CC1
InChIInChI=1S/C14H15ClN4O4/c15-9-1-2-11(20)10(7-9)13-16-12(17-23-13)8-18-3-5-19(6-4-18)14(21)22/h1-2,7,20H,3-6,8H2,(H,21,22)
InChIKeyTZWLYNHEDXHAKL-UHFFFAOYSA-N
MW338.75 g/mol
LogP1.89
Rot. Bonds3

About 4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid

4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 141086189) has the molecular formula C14H15ClN4O4 and a molecular weight of 338.75 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid
PubChem CID141086189
Molecular FormulaC14H15ClN4O4
Molecular Weight338.75 g/mol
Exact Mass338.08
IUPAC Name4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2noc(-c3cc(Cl)ccc3O)n2)CC1
InChIInChI=1S/C14H15ClN4O4/c15-9-1-2-11(20)10(7-9)13-16-12(17-23-13)8-18-3-5-19(6-4-18)14(21)22/h1-2,7,20H,3-6,8H2,(H,21,22)
InChIKeyTZWLYNHEDXHAKL-UHFFFAOYSA-N
XLogP1.89
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 42691922
1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42691917
5-(5-chloro-2-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342697
4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbothioic S-acid
CID 91120942
1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one
CID 42879655
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 50755658
(2S)-1-[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92903005
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42692102
1-[4-[(5-naphthalen-1-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42692012
4-[[2-(5-chloro-2-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylic acid
CID 174515257
2-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]acetic acid
CID 42788974

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid (CID 141086189) is 4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2noc(-c3cc(Cl)ccc3O)n2)CC1.
What is the InChIKey of 4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is TZWLYNHEDXHAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O4/c15-9-1-2-11(20)10(7-9)13-16-12(17-23-13)8-18-3-5-19(6-4-18)14(21)22/h1-2,7,20H,3-6,8H2,(H,21,22).
What are the key properties of 4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid?
4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 338.75 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chloro-2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141086189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).