4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid

C18H16ClN5O3 — CID 143793994

IUPAC4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C18H16ClN5O3/c19-13-4-1-3-12(11-13)15-21-17(27-22-15)14-5-2-6-20-16(14)23-7-9-24(10-8-23)18(25)26/h1-6,11H,7-10H2,(H,25,26)
InChIKeyASWNYNILMOTAGL-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.25
Rot. Bonds3

About 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 143793994) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID143793994
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C18H16ClN5O3/c19-13-4-1-3-12(11-13)15-21-17(27-22-15)14-5-2-6-20-16(14)23-7-9-24(10-8-23)18(25)26/h1-6,11H,7-10H2,(H,25,26)
InChIKeyASWNYNILMOTAGL-UHFFFAOYSA-N
XLogP3.25
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 25264785
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 53032140
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53365309
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 53135885
3-(3-chlorophenyl)-5-(2-phenyl-3-pyridinyl)-1,2,4-oxadiazole
CID 25264646
(3-chlorophenyl)-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53182187
1-[3-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxamide
CID 143793952
3-(3-fluorophenyl)-5-(2-piperidin-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 155941594
3-[5-[2-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenol
CID 143794018
1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-3-carboxylic acid
CID 56770067
1-[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 53135799
[1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 71825179

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 143793994) is 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1.
What is the InChIKey of 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is ASWNYNILMOTAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c19-13-4-1-3-12(11-13)15-21-17(27-22-15)14-5-2-6-20-16(14)23-7-9-24(10-8-23)18(25)26/h1-6,11H,7-10H2,(H,25,26).
What are the key properties of 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 385.81 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 143793994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).