4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

C13H13Br2N5O3 — CID 5074141

IUPAC4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCC(C)Oc1c(Br)cc(Br)cc1C=NNC(=O)c1nonc1N
InChIInChI=1S/C13H13Br2N5O3/c1-6(2)22-11-7(3-8(14)4-9(11)15)5-17-18-13(21)10-12(16)20-23-19-10/h3-6H,1-2H3,(H2,16,20)(H,18,21)
InChIKeyGTKUZBWQIVLGNY-UHFFFAOYSA-N
MW447.09 g/mol
LogP2.73
Rot. Bonds5

About 4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 5074141) has the molecular formula C13H13Br2N5O3 and a molecular weight of 447.09 g/mol. Its IUPAC name is 4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID5074141
Molecular FormulaC13H13Br2N5O3
Molecular Weight447.09 g/mol
Exact Mass444.94
IUPAC Name4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCC(C)Oc1c(Br)cc(Br)cc1C=NNC(=O)c1nonc1N
InChIInChI=1S/C13H13Br2N5O3/c1-6(2)22-11-7(3-8(14)4-9(11)15)5-17-18-13(21)10-12(16)20-23-19-10/h3-6H,1-2H3,(H2,16,20)(H,18,21)
InChIKeyGTKUZBWQIVLGNY-UHFFFAOYSA-N
XLogP2.73
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.09
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 137089066
4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1004986
4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5497402
4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135606159
(3,5-dibromo-2-propan-2-yloxyphenyl)methylidenehydrazine
CID 168530791
4-amino-N-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5368165
4-amino-N-[(E)-(3-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5339905
4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135909224
2-[(E)-[(4-amino-1,2,5-oxadiazol-3-yl)hydrazinylidene]methyl]-4,6-dibromophenol
CID 135446667
4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5376561
N-[(Z)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054852
N-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509420

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (CID 5074141) is 4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is CC(C)Oc1c(Br)cc(Br)cc1C=NNC(=O)c1nonc1N.
What is the InChIKey of 4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is GTKUZBWQIVLGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N5O3/c1-6(2)22-11-7(3-8(14)4-9(11)15)5-17-18-13(21)10-12(16)20-23-19-10/h3-6H,1-2H3,(H2,16,20)(H,18,21).
What are the key properties of 4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 447.09 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 5074141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).