3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

C12H13N5O3 — CID 76927062

IUPAC3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
SMILESCc1noc(CNC(=O)c2cccc(C(N)=NO)c2)n1
InChIInChI=1S/C12H13N5O3/c1-7-15-10(20-17-7)6-14-12(18)9-4-2-3-8(5-9)11(13)16-19/h2-5,19H,6H2,1H3,(H2,13,16)(H,14,18)
InChIKeyIDBLHIOHLCWJST-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.40
Rot. Bonds4

About 3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide (PubChem CID 76927062) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
PubChem CID76927062
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
SMILESCc1noc(CNC(=O)c2cccc(C(N)=NO)c2)n1
InChIInChI=1S/C12H13N5O3/c1-7-15-10(20-17-7)6-14-12(18)9-4-2-3-8(5-9)11(13)16-19/h2-5,19H,6H2,1H3,(H2,13,16)(H,14,18)
InChIKeyIDBLHIOHLCWJST-UHFFFAOYSA-N
XLogP0.40
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 61400580
4-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 106421849
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
3-amino-4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 61139818
3-hydroxy-4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 104627817
4-amino-3,5-dichloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 82832642
6-amino-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-2-carboxamide
CID 55052629
3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 76927218
3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
CID 59959770
3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
CID 77046331
3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 76928206
2-amino-3-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 113331710

Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide (CID 76927062) is 3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide is Cc1noc(CNC(=O)c2cccc(C(N)=NO)c2)n1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The InChIKey is IDBLHIOHLCWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-7-15-10(20-17-7)6-14-12(18)9-4-2-3-8(5-9)11(13)16-19/h2-5,19H,6H2,1H3,(H2,13,16)(H,14,18).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide has a molecular weight of 275.27 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide is sourced from PubChem (CID 76927062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).