4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide

C11H17N5O4 — CID 106405923

IUPAC4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)NCCc2ncno2)CCOCC1
InChIInChI=1S/C11H17N5O4/c12-9(16-18)11(2-5-19-6-3-11)10(17)13-4-1-8-14-7-15-20-8/h7,18H,1-6H2,(H2,12,16)(H,13,17)
InChIKeyBBRZRSCRYYKYKG-UHFFFAOYSA-N
MW283.29 g/mol
LogP-0.73
Rot. Bonds5

About 4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide (PubChem CID 106405923) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide
PubChem CID106405923
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)NCCc2ncno2)CCOCC1
InChIInChI=1S/C11H17N5O4/c12-9(16-18)11(2-5-19-6-3-11)10(17)13-4-1-8-14-7-15-20-8/h7,18H,1-6H2,(H2,12,16)(H,13,17)
InChIKeyBBRZRSCRYYKYKG-UHFFFAOYSA-N
XLogP-0.73
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide (CID 106405923) is 4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide is NC(=NO)C1(C(=O)NCCc2ncno2)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide?
The InChIKey is BBRZRSCRYYKYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c12-9(16-18)11(2-5-19-6-3-11)10(17)13-4-1-8-14-7-15-20-8/h7,18H,1-6H2,(H2,12,16)(H,13,17).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide has a molecular weight of 283.29 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 106405923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).