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

C22H23F2N3O3S — CID 53084878

IUPAC4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
SMILESCc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c(C)o1
InChIInChI=1S/C22H23F2N3O3S/c1-15-5-3-4-6-18(15)22-25-20(16(2)30-22)14-26-9-11-27(12-10-26)31(28,29)21-13-17(23)7-8-19(21)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyKKINBNYKLWWZTA-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.74
Rot. Bonds5

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

4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole (PubChem CID 53084878) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
PubChem CID53084878
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
SMILESCc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c(C)o1
InChIInChI=1S/C22H23F2N3O3S/c1-15-5-3-4-6-18(15)22-25-20(16(2)30-22)14-26-9-11-27(12-10-26)31(28,29)21-13-17(23)7-8-19(21)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyKKINBNYKLWWZTA-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-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
CID 53084969
2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084971
2-(3-chlorophenyl)-4-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084970
3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
CID 46379757
2-(2-methoxyphenyl)-4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53053460
4-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole
CID 53053463
4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53084876
1-(2,5-difluorophenyl)sulfonyl-4-[(2,5-dimethylphenyl)methyl]piperazine
CID 8796966
1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113
4-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methoxyphenyl)-5-methyl-1,3-oxazole
CID 53053476
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 8796754
4-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053502

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole (CID 53084878) is 4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole is Cc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c(C)o1.
What is the InChIKey of 4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole?
The InChIKey is KKINBNYKLWWZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-15-5-3-4-6-18(15)22-25-20(16(2)30-22)14-26-9-11-27(12-10-26)31(28,29)21-13-17(23)7-8-19(21)24/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole?
4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-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-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 53084878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).