2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

C16H17ClN6O2 — CID 24802928

IUPAC2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCc1c(Cl)cccc1-c1noc(C2CCN(C(=O)CN=[N+]=[N-])CC2)n1
InChIInChI=1S/C16H17ClN6O2/c1-10-12(3-2-4-13(10)17)15-20-16(25-21-15)11-5-7-23(8-6-11)14(24)9-19-22-18/h2-4,11H,5-9H2,1H3
InChIKeyNRPSLLPOZOJVGX-UHFFFAOYSA-N
MW360.81 g/mol
LogP3.71
Rot. Bonds4

About 2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone

2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 24802928) has the molecular formula C16H17ClN6O2 and a molecular weight of 360.81 g/mol. Its IUPAC name is 2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
PubChem CID24802928
Molecular FormulaC16H17ClN6O2
Molecular Weight360.81 g/mol
Exact Mass360.11
IUPAC Name2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
SMILESCc1c(Cl)cccc1-c1noc(C2CCN(C(=O)CN=[N+]=[N-])CC2)n1
InChIInChI=1S/C16H17ClN6O2/c1-10-12(3-2-4-13(10)17)15-20-16(25-21-15)11-5-7-23(8-6-11)14(24)9-19-22-18/h2-4,11H,5-9H2,1H3
InChIKeyNRPSLLPOZOJVGX-UHFFFAOYSA-N
XLogP3.71
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone (CID 24802928) is 2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is Cc1c(Cl)cccc1-c1noc(C2CCN(C(=O)CN=[N+]=[N-])CC2)n1.
What is the InChIKey of 2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is NRPSLLPOZOJVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O2/c1-10-12(3-2-4-13(10)17)15-20-16(25-21-15)11-5-7-23(8-6-11)14(24)9-19-22-18/h2-4,11H,5-9H2,1H3.
What are the key properties of 2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone?
2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 360.81 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[4-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 24802928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).