4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide

C12H12N4O3 — CID 106421882

IUPAC4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide
SMILESN/C(=N/O)c1ccc(C(=O)NCc2ccno2)cc1
InChIInChI=1S/C12H12N4O3/c13-11(16-18)8-1-3-9(4-2-8)12(17)14-7-10-5-6-15-19-10/h1-6,18H,7H2,(H2,13,16)(H,14,17)
InChIKeyZXMZFNBXHOODED-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.70
Rot. Bonds4

About 4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide

4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide (PubChem CID 106421882) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide
PubChem CID106421882
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide
SMILESN/C(=N/O)c1ccc(C(=O)NCc2ccno2)cc1
InChIInChI=1S/C12H12N4O3/c13-11(16-18)8-1-3-9(4-2-8)12(17)14-7-10-5-6-15-19-10/h1-6,18H,7H2,(H2,13,16)(H,14,17)
InChIKeyZXMZFNBXHOODED-UHFFFAOYSA-N
XLogP0.70
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-carbamothioyl-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 114186280
4-(1,2-oxazol-5-ylmethylcarbamoyl)benzoic acid
CID 106422079
4-amino-3-fluoro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106413498
3-amino-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106413441
5-(1,2-oxazol-5-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 114186827
4-fluoro-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939745
4-amino-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939713
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106375670
2-chloro-N-(1,2-oxazol-5-ylmethyl)pyridine-4-carboxamide
CID 103939725
N-(1,2-oxazol-5-ylmethyl)acetamide
CID 103939766
2-amino-4,5-difluoro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 114185706
4-(3,5-dimethylpyrazol-1-yl)-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 122135738

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide (CID 106421882) is 4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide is N/C(=N/O)c1ccc(C(=O)NCc2ccno2)cc1.
What is the InChIKey of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide?
The InChIKey is ZXMZFNBXHOODED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c13-11(16-18)8-1-3-9(4-2-8)12(17)14-7-10-5-6-15-19-10/h1-6,18H,7H2,(H2,13,16)(H,14,17).
What are the key properties of 4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide?
4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide has a molecular weight of 260.25 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N'-hydroxycarbamimidoyl]-N-(1,2-oxazol-5-ylmethyl)benzamide is sourced from PubChem (CID 106421882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).