4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide

C21H17IN6O2 — CID 59471731

IUPAC4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4I)o3)n2)cc1
InChIInChI=1S/C21H17IN6O2/c1-28(2)21(29)13-9-7-12(8-10-13)16-11-24-18(23)17(25-16)20-27-26-19(30-20)14-5-3-4-6-15(14)22/h3-11H,1-2H3,(H2,23,24)
InChIKeyVPRXXMFJDKHKHG-UHFFFAOYSA-N
MW512.31 g/mol
LogP3.75
Rot. Bonds4

About 4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide

4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide (PubChem CID 59471731) has the molecular formula C21H17IN6O2 and a molecular weight of 512.31 g/mol. Its IUPAC name is 4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
PubChem CID59471731
Molecular FormulaC21H17IN6O2
Molecular Weight512.31 g/mol
Exact Mass512.05
IUPAC Name4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4I)o3)n2)cc1
InChIInChI=1S/C21H17IN6O2/c1-28(2)21(29)13-9-7-12(8-10-13)16-11-24-18(23)17(25-16)20-27-26-19(30-20)14-5-3-4-6-15(14)22/h3-11H,1-2H3,(H2,23,24)
InChIKeyVPRXXMFJDKHKHG-UHFFFAOYSA-N
XLogP3.75
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide (CID 59471731) is 4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4I)o3)n2)cc1.
What is the InChIKey of 4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is VPRXXMFJDKHKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN6O2/c1-28(2)21(29)13-9-7-12(8-10-13)16-11-24-18(23)17(25-16)20-27-26-19(30-20)14-5-3-4-6-15(14)22/h3-11H,1-2H3,(H2,23,24).
What are the key properties of 4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 512.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59471731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).