1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone

C20H19ClN4O3 — CID 87541460

IUPAC1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(Cl)nc2)n1
InChIInChI=1S/C20H19ClN4O3/c21-17-10-9-14(12-22-17)20-23-19(24-28-20)16-8-4-5-11-25(16)18(26)13-27-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,16H,4-5,8,11,13H2/t16-/m1/s1
InChIKeyPDMNWSYRVCDVTJ-MRXNPFEDSA-N
MW398.85 g/mol
LogP3.92
Rot. Bonds5

About 1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 87541460) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID87541460
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(Cl)nc2)n1
InChIInChI=1S/C20H19ClN4O3/c21-17-10-9-14(12-22-17)20-23-19(24-28-20)16-8-4-5-11-25(16)18(26)13-27-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,16H,4-5,8,11,13H2/t16-/m1/s1
InChIKeyPDMNWSYRVCDVTJ-MRXNPFEDSA-N
XLogP3.92
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone (CID 87541460) is 1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(Cl)nc2)n1.
What is the InChIKey of 1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is PDMNWSYRVCDVTJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c21-17-10-9-14(12-22-17)20-23-19(24-28-20)16-8-4-5-11-25(16)18(26)13-27-15-6-2-1-3-7-15/h1-3,6-7,9-10,12,16H,4-5,8,11,13H2/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 398.85 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[5-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 87541460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).