2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole

C25H23NO3S — CID 18701888

IUPAC2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCc1ccc(C)c(-c2nc(Cc3ccccc3)oc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H23NO3S/c1-17-9-10-18(2)22(15-17)24-25(20-11-13-21(14-12-20)30(3,27)28)29-23(26-24)16-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3
InChIKeyWZLHWTYLUVGUQU-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.62
Rot. Bonds5

About 2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole

2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 18701888) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID18701888
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCc1ccc(C)c(-c2nc(Cc3ccccc3)oc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H23NO3S/c1-17-9-10-18(2)22(15-17)24-25(20-11-13-21(14-12-20)30(3,27)28)29-23(26-24)16-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3
InChIKeyWZLHWTYLUVGUQU-UHFFFAOYSA-N
XLogP5.62
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole (CID 18701888) is 2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole is Cc1ccc(C)c(-c2nc(Cc3ccccc3)oc2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is WZLHWTYLUVGUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-17-9-10-18(2)22(15-17)24-25(20-11-13-21(14-12-20)30(3,27)28)29-23(26-24)16-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3.
What are the key properties of 2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 417.53 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 18701888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).