1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone

C22H22FN3O5S — CID 53048957

IUPAC1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22FN3O5S/c1-30-15-19(27)25-11-13-26(14-12-25)22-21(32(28,29)18-5-3-2-4-6-18)24-20(31-22)16-7-9-17(23)10-8-16/h2-10H,11-15H2,1H3
InChIKeyDFHOCIREDYTXNP-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.61
Rot. Bonds6

About 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone

1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 53048957) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
PubChem CID53048957
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22FN3O5S/c1-30-15-19(27)25-11-13-26(14-12-25)22-21(32(28,29)18-5-3-2-4-6-18)24-20(31-22)16-7-9-17(23)10-8-16/h2-10H,11-15H2,1H3
InChIKeyDFHOCIREDYTXNP-UHFFFAOYSA-N
XLogP2.61
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[4-[4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
CID 45032851
1-[4-[4-(benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone
CID 53048962
1-[4-[4-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 51045447
[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 51045432
5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
CID 18827069
[4-[2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 51045458
5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18825236
4-(benzenesulfonyl)-2-(4-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824739
5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazole
CID 2964756
1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 51045430
2-(4-ethoxyphenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18826180
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18825915

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone (CID 53048957) is 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is DFHOCIREDYTXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-30-15-19(27)25-11-13-26(14-12-25)22-21(32(28,29)18-5-3-2-4-6-18)24-20(31-22)16-7-9-17(23)10-8-16/h2-10H,11-15H2,1H3.
What are the key properties of 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 459.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 53048957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).