4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide

C23H23N7O3S — CID 59471786

IUPAC4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)cc1
InChIInChI=1S/C23H23N7O3S/c1-13(2)34(31,32)17-10-8-14(9-11-17)18-12-27-21(25)19(28-18)23-30-29-22(33-23)16-6-4-15(5-7-16)20(24)26-3/h4-13H,1-3H3,(H2,24,26)(H2,25,27)
InChIKeyWIMLYFPHPLKZEE-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.96
Rot. Bonds6

About 4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide

4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide (PubChem CID 59471786) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide
PubChem CID59471786
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)cc1
InChIInChI=1S/C23H23N7O3S/c1-13(2)34(31,32)17-10-8-14(9-11-17)18-12-27-21(25)19(28-18)23-30-29-22(33-23)16-6-4-15(5-7-16)20(24)26-3/h4-13H,1-3H3,(H2,24,26)(H2,25,27)
InChIKeyWIMLYFPHPLKZEE-UHFFFAOYSA-N
XLogP2.96
TPSA163.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide?
The IUPAC name of 4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide (CID 59471786) is 4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide is C/N=C(\N)c1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)o2)cc1.
What is the InChIKey of 4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide?
The InChIKey is WIMLYFPHPLKZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-13(2)34(31,32)17-10-8-14(9-11-17)18-12-27-21(25)19(28-18)23-30-29-22(33-23)16-6-4-15(5-7-16)20(24)26-3/h4-13H,1-3H3,(H2,24,26)(H2,25,27).
What are the key properties of 4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide?
4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide has a molecular weight of 477.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 59471786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).