3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide

C18H16N4O4 — CID 3748253

IUPAC3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H16N4O4/c1-12-2-4-13(5-3-12)18-20-17(26-21-18)11-10-16(23)19-14-6-8-15(9-7-14)22(24)25/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyNMHOOPWPQMBWAE-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.52
Rot. Bonds6

About 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 3748253) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
PubChem CID3748253
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
SMILESCc1ccc(-c2noc(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H16N4O4/c1-12-2-4-13(5-3-12)18-20-17(26-21-18)11-10-16(23)19-14-6-8-15(9-7-14)22(24)25/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyNMHOOPWPQMBWAE-UHFFFAOYSA-N
XLogP3.52
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-methyl-5-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354726
N-(4-methylphenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762262
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 3826214
N-(2-methoxy-4-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354703
N-(3,4-difluorophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9080473
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4-phenylphenyl)propanamide
CID 9192093
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 36662990
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 17354607
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354653
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide
CID 3723670
N-(4-methylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 23612263
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide (CID 3748253) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide is Cc1ccc(-c2noc(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide?
The InChIKey is NMHOOPWPQMBWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12-2-4-13(5-3-12)18-20-17(26-21-18)11-10-16(23)19-14-6-8-15(9-7-14)22(24)25/h2-9H,10-11H2,1H3,(H,19,23).
What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide?
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 352.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 3748253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).