[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone

C21H20N4O5 — CID 42760683

IUPAC[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1cccc(-c2noc(C3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)C3)n2)c1
InChIInChI=1S/C21H20N4O5/c1-29-18-9-3-5-14(12-18)19-22-20(30-23-19)16-7-4-10-24(13-16)21(26)15-6-2-8-17(11-15)25(27)28/h2-3,5-6,8-9,11-12,16H,4,7,10,13H2,1H3
InChIKeyCIKSEPSRNSPJRF-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.67
Rot. Bonds5

About [3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone

[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 42760683) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is [3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID42760683
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1cccc(-c2noc(C3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)C3)n2)c1
InChIInChI=1S/C21H20N4O5/c1-29-18-9-3-5-14(12-18)19-22-20(30-23-19)16-7-4-10-24(13-16)21(26)15-6-2-8-17(11-15)25(27)28/h2-3,5-6,8-9,11-12,16H,4,7,10,13H2,1H3
InChIKeyCIKSEPSRNSPJRF-UHFFFAOYSA-N
XLogP3.67
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(3-methoxyphenyl)-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456109
(3,5-dimethoxyphenyl)-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456031
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3225907
[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 1456111
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 4646807
[(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 1457577
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 3348960
[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 1456239
(2,3-dimethoxyphenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226013
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 3654345
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42760479
2-(3-methoxyphenyl)-1-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 1454443

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone (CID 42760683) is [3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone is COc1cccc(-c2noc(C3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)C3)n2)c1.
What is the InChIKey of [3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is CIKSEPSRNSPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-29-18-9-3-5-14(12-18)19-22-20(30-23-19)16-7-4-10-24(13-16)21(26)15-6-2-8-17(11-15)25(27)28/h2-3,5-6,8-9,11-12,16H,4,7,10,13H2,1H3.
What are the key properties of [3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 408.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 42760683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).