4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide

C17H18N6O3 — CID 5376561

IUPAC4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1ccc(-n2c(C)cc(/C=N/NC(=O)c3nonc3N)c2C)cc1
InChIInChI=1S/C17H18N6O3/c1-10-8-12(9-19-20-17(24)15-16(18)22-26-21-15)11(2)23(10)13-4-6-14(25-3)7-5-13/h4-9H,1-3H3,(H2,18,22)(H,20,24)/b19-9+
InChIKeyGQEQDGBVDUZRQM-DJKKODMXSA-N
MW354.37 g/mol
LogP1.83
Rot. Bonds5

About 4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 5376561) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID5376561
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1ccc(-n2c(C)cc(/C=N/NC(=O)c3nonc3N)c2C)cc1
InChIInChI=1S/C17H18N6O3/c1-10-8-12(9-19-20-17(24)15-16(18)22-26-21-15)11(2)23(10)13-4-6-14(25-3)7-5-13/h4-9H,1-3H3,(H2,18,22)(H,20,24)/b19-9+
InChIKeyGQEQDGBVDUZRQM-DJKKODMXSA-N
XLogP1.83
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
CID 94837279
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 4304608
N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1004986
N-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 94836741
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3377882
2-(2,4-dimethylphenyl)-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 133143900
ethyl 4-[3-[(Z)-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6151506
N-(2-chlorophenyl)-N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836873
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2434148

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide (CID 5376561) is 4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide is COc1ccc(-n2c(C)cc(/C=N/NC(=O)c3nonc3N)c2C)cc1.
What is the InChIKey of 4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is GQEQDGBVDUZRQM-DJKKODMXSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-10-8-12(9-19-20-17(24)15-16(18)22-26-21-15)11(2)23(10)13-4-6-14(25-3)7-5-13/h4-9H,1-3H3,(H2,18,22)(H,20,24)/b19-9+.
What are the key properties of 4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 5376561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).