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

C21H20N4O4 — CID 53051352

IUPAC(3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O4/c1-14-13-17(7-8-18(14)25(27)28)21(26)24-11-9-16(10-12-24)20-22-19(23-29-20)15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3
InChIKeyPAEZTNZEDSUDJF-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.97
Rot. Bonds4

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

(3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (PubChem CID 53051352) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
PubChem CID53051352
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O4/c1-14-13-17(7-8-18(14)25(27)28)21(26)24-11-9-16(10-12-24)20-22-19(23-29-20)15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3
InChIKeyPAEZTNZEDSUDJF-UHFFFAOYSA-N
XLogP3.97
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyl-1,2-oxazol-5-yl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91946331
(3,5-dimethylphenyl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53051382
(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7297384
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 4010347
(3-methylthiophen-2-yl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91946382
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91946326
5-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]-1-phenylpyridin-2-one
CID 91946434
N-(4-nitrophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 3490558
(3-methyl-1,2-oxazol-5-yl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 91946404
N-tert-butyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 42760961

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (CID 53051352) is (3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is PAEZTNZEDSUDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-14-13-17(7-8-18(14)25(27)28)21(26)24-11-9-16(10-12-24)20-22-19(23-29-20)15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
(3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 392.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53051352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).