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

C18H16N4O5 — CID 99995003

IUPACN-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
SMILESCOc1cccc(-c2noc(CN(C)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H16N4O5/c1-21(18(23)13-6-3-7-14(9-13)22(24)25)11-16-19-17(20-27-16)12-5-4-8-15(10-12)26-2/h3-10H,11H2,1-2H3
InChIKeyCSLVKGNLXLIZHF-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.93
Rot. Bonds6

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

N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide (PubChem CID 99995003) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
PubChem CID99995003
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC NameN-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
SMILESCOc1cccc(-c2noc(CN(C)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H16N4O5/c1-21(18(23)13-6-3-7-14(9-13)22(24)25)11-16-19-17(20-27-16)12-5-4-8-15(10-12)26-2/h3-10H,11H2,1-2H3
InChIKeyCSLVKGNLXLIZHF-UHFFFAOYSA-N
XLogP2.93
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.93
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-chloro-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 50874619
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995009
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8874715
4-methoxy-N-methyl-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 7677342
4-methoxy-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6461980
N-butan-2-yl-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83281470
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 100634154
3-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 19658032
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289897
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide (CID 99995003) is N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide is COc1cccc(-c2noc(CN(C)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
The InChIKey is CSLVKGNLXLIZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-21(18(23)13-6-3-7-14(9-13)22(24)25)11-16-19-17(20-27-16)12-5-4-8-15(10-12)26-2/h3-10H,11H2,1-2H3.
What are the key properties of N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide?
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide has a molecular weight of 368.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 99995003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).