N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine

C23H21N3O3S — CID 133483660

IUPACN-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine
SMILESCc1ccc(C(Nc2noc(-c3ccccc3)n2)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C23H21N3O3S/c1-16-11-13-17(14-12-16)21(19-9-6-10-20(15-19)30(2,27)28)24-23-25-22(29-26-23)18-7-4-3-5-8-18/h3-15,21H,1-2H3,(H,24,26)
InChIKeyFDMBKHBZPPISQB-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.65
Rot. Bonds6

About N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine

N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine (PubChem CID 133483660) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine
PubChem CID133483660
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine
SMILESCc1ccc(C(Nc2noc(-c3ccccc3)n2)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C23H21N3O3S/c1-16-11-13-17(14-12-16)21(19-9-6-10-20(15-19)30(2,27)28)24-23-25-22(29-26-23)18-7-4-3-5-8-18/h3-15,21H,1-2H3,(H,24,26)
InChIKeyFDMBKHBZPPISQB-UHFFFAOYSA-N
XLogP4.65
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine (CID 133483660) is N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine is Cc1ccc(C(Nc2noc(-c3ccccc3)n2)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine?
The InChIKey is FDMBKHBZPPISQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16-11-13-17(14-12-16)21(19-9-6-10-20(15-19)30(2,27)28)24-23-25-22(29-26-23)18-7-4-3-5-8-18/h3-15,21H,1-2H3,(H,24,26).
What are the key properties of N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine?
N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine has a molecular weight of 419.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 133483660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).