N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide

C13H14N6O3 — CID 781433

IUPACN-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide
SMILESCC(=O)Nc1ccc(C(C)=NNC(=O)c2nonc2N)cc1
InChIInChI=1S/C13H14N6O3/c1-7(9-3-5-10(6-4-9)15-8(2)20)16-17-13(21)11-12(14)19-22-18-11/h3-6H,1-2H3,(H2,14,19)(H,15,20)(H,17,21)
InChIKeyVOPVRAOGAXEPAD-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.76
Rot. Bonds4

About N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide

N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide (PubChem CID 781433) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide
PubChem CID781433
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC NameN-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide
SMILESCC(=O)Nc1ccc(C(C)=NNC(=O)c2nonc2N)cc1
InChIInChI=1S/C13H14N6O3/c1-7(9-3-5-10(6-4-9)15-8(2)20)16-17-13(21)11-12(14)19-22-18-11/h3-6H,1-2H3,(H2,14,19)(H,15,20)(H,17,21)
InChIKeyVOPVRAOGAXEPAD-UHFFFAOYSA-N
XLogP0.76
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
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-[(E)-1-[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethylideneamino]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 90485013
N-[(Z)-1-(4-acetamidophenyl)ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 6341767
4-acetamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6134709
4-amino-N-(1-phenylpropan-2-ylideneamino)-1,2,5-oxadiazole-3-carboxamide
CID 915598
N-[1-(4-acetamidophenyl)ethylideneamino]-2-chlorobenzamide
CID 1225540
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 3716799
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 5198507
1-N,4-N-bis[1-(4-aminophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 4998105
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-hydroxyphenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 3303161
N-(4-ethanehydrazonoylphenyl)acetamide
CID 149149962
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 5217968
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
CID 135625899

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide (CID 781433) is N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide is CC(=O)Nc1ccc(C(C)=NNC(=O)c2nonc2N)cc1.
What is the InChIKey of N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is VOPVRAOGAXEPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-7(9-3-5-10(6-4-9)15-8(2)20)16-17-13(21)11-12(14)19-22-18-11/h3-6H,1-2H3,(H2,14,19)(H,15,20)(H,17,21).
What are the key properties of N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide?
N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 302.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 781433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).