4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

C18H17N3O3 — CID 53289839

IUPAC4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(C(=O)N(C)Cc2c([O-])on[n+]2-c2ccccc2)cc1
InChIInChI=1S/C18H17N3O3/c1-13-8-10-14(11-9-13)17(22)20(2)12-16-18(23)24-19-21(16)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyQWLHRETZWQIFNE-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.61
Rot. Bonds4

About 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53289839) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53289839
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(C(=O)N(C)Cc2c([O-])on[n+]2-c2ccccc2)cc1
InChIInChI=1S/C18H17N3O3/c1-13-8-10-14(11-9-13)17(22)20(2)12-16-18(23)24-19-21(16)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyQWLHRETZWQIFNE-UHFFFAOYSA-N
XLogP1.61
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate 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-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289847
4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289955
4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53290071
3-(4-methoxyphenyl)-4-[[methyl-(2-methylbenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289941
4-[[acetyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53275359
3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289897
4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289881
4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate
CID 12519713
4-[[cyclopropyl-(2-phenoxyacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289991
N-(furan-3-ylmethyl)-N,4-dimethylbenzamide
CID 110868919
N,4-dimethyl-N-(quinolin-6-ylmethyl)benzamide
CID 121451784
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53289839) is 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is Cc1ccc(C(=O)N(C)Cc2c([O-])on[n+]2-c2ccccc2)cc1.
What is the InChIKey of 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is QWLHRETZWQIFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-13-8-10-14(11-9-13)17(22)20(2)12-16-18(23)24-19-21(16)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 323.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).