4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole

C22H23F2N3O3S — CID 53084876

IUPAC4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)c(C)o2)cc1
InChIInChI=1S/C22H23F2N3O3S/c1-15-3-5-17(6-4-15)22-25-21(16(2)30-22)14-26-9-11-27(12-10-26)31(28,29)18-7-8-19(23)20(24)13-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVUYAGVWYLYPOJA-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.74
Rot. Bonds5

About 4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole

4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 53084876) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
PubChem CID53084876
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)c(C)o2)cc1
InChIInChI=1S/C22H23F2N3O3S/c1-15-3-5-17(6-4-15)22-25-21(16(2)30-22)14-26-9-11-27(12-10-26)31(28,29)18-7-8-19(23)20(24)13-18/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVUYAGVWYLYPOJA-UHFFFAOYSA-N
XLogP3.74
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053481
2-(3-chlorophenyl)-4-[[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084974
4-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053502
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 53084890
2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084971
2-(3-chlorophenyl)-4-[[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084976
2-(4-methoxyphenyl)-5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-oxazole
CID 53004330
4-[4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]-N-methylbenzamide
CID 46352774
N-methyl-4-[5-methyl-4-[[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazol-2-yl]benzamide
CID 46352771
4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084878
2-(3-chlorophenyl)-4-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084970
N-[4-methyl-2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 53053550

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole (CID 53084876) is 4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole is Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)c(C)o2)cc1.
What is the InChIKey of 4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is VUYAGVWYLYPOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-15-3-5-17(6-4-15)22-25-21(16(2)30-22)14-26-9-11-27(12-10-26)31(28,29)18-7-8-19(23)20(24)13-18/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 447.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 53084876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).