4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide

C22H24N6O4 — CID 78839036

IUPAC4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
SMILESCC1CC(C)CN(c2ccc(C(=O)NCc3nc(-c4ccncc4)no3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H24N6O4/c1-14-9-15(2)13-27(12-14)18-4-3-17(10-19(18)28(30)31)22(29)24-11-20-25-21(26-32-20)16-5-7-23-8-6-16/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,24,29)
InChIKeyJFRMEZWKEUVFDE-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.45
Rot. Bonds6

About 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide

4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide (PubChem CID 78839036) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
PubChem CID78839036
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
SMILESCC1CC(C)CN(c2ccc(C(=O)NCc3nc(-c4ccncc4)no3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H24N6O4/c1-14-9-15(2)13-27(12-14)18-4-3-17(10-19(18)28(30)31)22(29)24-11-20-25-21(26-32-20)16-5-7-23-8-6-16/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,24,29)
InChIKeyJFRMEZWKEUVFDE-UHFFFAOYSA-N
XLogP3.45
TPSA127.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
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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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 78773032
4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781
5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92703273
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
N-(1-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119575637
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
4-methylsulfanyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 78839044
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
4-methyl-3-nitro-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90562912
4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 55500762

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide (CID 78839036) is 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide is CC1CC(C)CN(c2ccc(C(=O)NCc3nc(-c4ccncc4)no3)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The InChIKey is JFRMEZWKEUVFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-14-9-15(2)13-27(12-14)18-4-3-17(10-19(18)28(30)31)22(29)24-11-20-25-21(26-32-20)16-5-7-23-8-6-16/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,24,29).
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide has a molecular weight of 436.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide is sourced from PubChem (CID 78839036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).