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

C23H18N4O4 — CID 55537251

IUPACN-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCc1cccc(-c2nnc(-c3ccc(C(=O)Nc4cc([N+](=O)[O-])ccc4C)cc3)o2)c1
InChIInChI=1S/C23H18N4O4/c1-14-4-3-5-18(12-14)23-26-25-22(31-23)17-9-7-16(8-10-17)21(28)24-20-13-19(27(29)30)11-6-15(20)2/h3-13H,1-2H3,(H,24,28)
InChIKeyMVLNJQFJNNBZLD-UHFFFAOYSA-N
MW414.42 g/mol
LogP5.18
Rot. Bonds5

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

N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 55537251) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID55537251
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC NameN-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCc1cccc(-c2nnc(-c3ccc(C(=O)Nc4cc([N+](=O)[O-])ccc4C)cc3)o2)c1
InChIInChI=1S/C23H18N4O4/c1-14-4-3-5-18(12-14)23-26-25-22(31-23)17-9-7-16(8-10-17)21(28)24-20-13-19(27(29)30)11-6-15(20)2/h3-13H,1-2H3,(H,24,28)
InChIKeyMVLNJQFJNNBZLD-UHFFFAOYSA-N
XLogP5.18
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.18
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-(2-methylpropanoylamino)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 46466143
N-(3,5-dimethylphenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 30708165
N-(2,5-dimethylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 110693237
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55672183
2-[(3-methylbenzoyl)amino]-N-(2-methyl-5-nitrophenyl)benzamide
CID 78794488
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-nitrobenzamide
CID 1363778
N-(3-methylbutan-2-yl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43048902
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
3-benzamido-N-(2-methyl-5-nitrophenyl)benzamide
CID 1309584
N-[4-(cyclopentylcarbamoyl)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55820403

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 55537251) is N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is Cc1cccc(-c2nnc(-c3ccc(C(=O)Nc4cc([N+](=O)[O-])ccc4C)cc3)o2)c1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is MVLNJQFJNNBZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-14-4-3-5-18(12-14)23-26-25-22(31-23)17-9-7-16(8-10-17)21(28)24-20-13-19(27(29)30)11-6-15(20)2/h3-13H,1-2H3,(H,24,28).
What are the key properties of N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 414.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 55537251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).