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

C19H18N4O6 — CID 118738134

IUPAC1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc([N+](=O)[O-])o2)no1
InChIInChI=1S/C19H18N4O6/c24-16(12-27-13-6-2-1-3-7-13)22-11-5-4-8-14(22)19-20-18(21-29-19)15-9-10-17(28-15)23(25)26/h1-3,6-7,9-10,14H,4-5,8,11-12H2/t14-/m1/s1
InChIKeyGYKDBBIHDPMNTF-CQSZACIVSA-N
MW398.38 g/mol
LogP3.37
Rot. Bonds6

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

1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 118738134) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID118738134
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc([N+](=O)[O-])o2)no1
InChIInChI=1S/C19H18N4O6/c24-16(12-27-13-6-2-1-3-7-13)22-11-5-4-8-14(22)19-20-18(21-29-19)15-9-10-17(28-15)23(25)26/h1-3,6-7,9-10,14H,4-5,8,11-12H2/t14-/m1/s1
InChIKeyGYKDBBIHDPMNTF-CQSZACIVSA-N
XLogP3.37
TPSA124.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (CID 118738134) is 1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc([N+](=O)[O-])o2)no1.
What is the InChIKey of 1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is GYKDBBIHDPMNTF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N4O6/c24-16(12-27-13-6-2-1-3-7-13)22-11-5-4-8-14(22)19-20-18(21-29-19)15-9-10-17(28-15)23(25)26/h1-3,6-7,9-10,14H,4-5,8,11-12H2/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 398.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(5-nitrofuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 118738134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).