4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C13H14N8O2 — CID 46500092

IUPAC4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCn1c(=O)n(C)c2cc(C=N/N=C(\N)c3nonc3N)ccc21
InChIInChI=1S/C13H14N8O2/c1-20-8-4-3-7(5-9(8)21(2)13(20)22)6-16-17-11(14)10-12(15)19-23-18-10/h3-6H,1-2H3,(H2,14,17)(H2,15,19)
InChIKeyTVGNIWNWQDTSTB-UHFFFAOYSA-N
MW314.31 g/mol
LogP-0.42
Rot. Bonds3

About 4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 46500092) has the molecular formula C13H14N8O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID46500092
Molecular FormulaC13H14N8O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCn1c(=O)n(C)c2cc(C=N/N=C(\N)c3nonc3N)ccc21
InChIInChI=1S/C13H14N8O2/c1-20-8-4-3-7(5-9(8)21(2)13(20)22)6-16-17-11(14)10-12(15)19-23-18-10/h3-6H,1-2H3,(H2,14,17)(H2,15,19)
InChIKeyTVGNIWNWQDTSTB-UHFFFAOYSA-N
XLogP-0.42
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 46500092) is 4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is Cn1c(=O)n(C)c2cc(C=N/N=C(\N)c3nonc3N)ccc21.
What is the InChIKey of 4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is TVGNIWNWQDTSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O2/c1-20-8-4-3-7(5-9(8)21(2)13(20)22)6-16-17-11(14)10-12(15)19-23-18-10/h3-6H,1-2H3,(H2,14,17)(H2,15,19).
What are the key properties of 4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 314.31 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 46500092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).