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

C25H23NO5S — CID 18701633

IUPAC2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2oc(Cc3ccccc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C25H23NO5S/c1-29-21-14-11-19(16-22(21)30-2)25-24(18-9-12-20(13-10-18)32(3,27)28)26-23(31-25)15-17-7-5-4-6-8-17/h4-14,16H,15H2,1-3H3
InChIKeyNFZLCDDHKYLYEY-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.02
Rot. Bonds7

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

2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 18701633) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID18701633
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2oc(Cc3ccccc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C25H23NO5S/c1-29-21-14-11-19(16-22(21)30-2)25-24(18-9-12-20(13-10-18)32(3,27)28)26-23(31-25)15-17-7-5-4-6-8-17/h4-14,16H,15H2,1-3H3
InChIKeyNFZLCDDHKYLYEY-UHFFFAOYSA-N
XLogP5.02
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
CID 18701771
2-benzyl-5-(3-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 18701532
2-benzyl-5-(3-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 18701865
2-benzyl-4-(3,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
CID 18701558
4-[2-benzyl-5-(3,5-dimethoxyphenyl)-1,3-oxazol-4-yl]benzenesulfonamide
CID 18701883
2-benzyl-5-(2-chloro-4-methylphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 18701749
4-(4-methylsulfonylphenyl)-5-phenyl-2-(2-phenylethyl)-1,3-oxazole
CID 18701525
2-benzyl-4-(2,5-dimethylphenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
CID 18701888
4-[2-benzyl-4-(2,6-dimethoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide
CID 18701737
5-(4-methylsulfonylphenyl)-2-(phenoxymethyl)-4-phenyl-1,3-oxazole
CID 18701821
4-[2-benzyl-4-(4-chlorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide
CID 18701480
4-[4-(4-fluorophenyl)-2-[(3-methoxyphenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide;4-[4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-yl]benzenesulfonamide
CID 67751428

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole (CID 18701633) is 2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole is COc1ccc(-c2oc(Cc3ccccc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of 2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is NFZLCDDHKYLYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-29-21-14-11-19(16-22(21)30-2)25-24(18-9-12-20(13-10-18)32(3,27)28)26-23(31-25)15-17-7-5-4-6-8-17/h4-14,16H,15H2,1-3H3.
What are the key properties of 2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 449.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3,4-dimethoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 18701633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).