4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide

C17H13ClN4O5 — CID 8836793

IUPAC4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2noc(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C17H13ClN4O5/c1-26-12-5-2-10(3-6-12)16-20-15(27-21-16)9-19-17(23)11-4-7-13(18)14(8-11)22(24)25/h2-8H,9H2,1H3,(H,19,23)
InChIKeyFFKKSBZAMAJKOY-UHFFFAOYSA-N
MW388.77 g/mol
LogP3.24
Rot. Bonds6

About 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide

4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide (PubChem CID 8836793) has the molecular formula C17H13ClN4O5 and a molecular weight of 388.77 g/mol. Its IUPAC name is 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
PubChem CID8836793
Molecular FormulaC17H13ClN4O5
Molecular Weight388.77 g/mol
Exact Mass388.06
IUPAC Name4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2noc(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C17H13ClN4O5/c1-26-12-5-2-10(3-6-12)16-20-15(27-21-16)9-19-17(23)11-4-7-13(18)14(8-11)22(24)25/h2-8H,9H2,1H3,(H,19,23)
InChIKeyFFKKSBZAMAJKOY-UHFFFAOYSA-N
XLogP3.24
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 53.24
H-Bond Donors ≤ 51
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'}

Analyze 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide 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

4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8874715
4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 55500762
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828
(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide
CID 110417037
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]naphthalene-2-carboxamide
CID 8836688
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100680327
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 99994996
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 2997012
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide (CID 8836793) is 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide is COc1ccc(-c2noc(CNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
The InChIKey is FFKKSBZAMAJKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O5/c1-26-12-5-2-10(3-6-12)16-20-15(27-21-16)9-19-17(23)11-4-7-13(18)14(8-11)22(24)25/h2-8H,9H2,1H3,(H,19,23).
What are the key properties of 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide?
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide has a molecular weight of 388.77 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 8836793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).