3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole

C15H16F3N3O3S — CID 113081207

IUPAC3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C15H16F3N3O3S/c1-9-15(10(2)24-19-9)25(22,23)21-7-5-20(6-8-21)12-4-3-11(16)13(17)14(12)18/h3-4H,5-8H2,1-2H3
InChIKeyFLNDJWQIIVPQQF-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.22
Rot. Bonds3

About 3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 113081207) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
PubChem CID113081207
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Name3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C15H16F3N3O3S/c1-9-15(10(2)24-19-9)25(22,23)21-7-5-20(6-8-21)12-4-3-11(16)13(17)14(12)18/h3-4H,5-8H2,1-2H3
InChIKeyFLNDJWQIIVPQQF-UHFFFAOYSA-N
XLogP2.22
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2,5-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080319
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 20851639
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108569871
4-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 133358884
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 5013931
4-[4-(2,6-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080468
3,5-dimethyl-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053065
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2,3,4-trifluorobenzamide
CID 108562392
3,5-dimethyl-4-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 121053093
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
3,5-dimethyl-4-[[4-(4-methylphenyl)-1,4-diazepan-1-yl]sulfonyl]-1,2-oxazole
CID 75461716
4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 52673128

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole (CID 113081207) is 3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is FLNDJWQIIVPQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-9-15(10(2)24-19-9)25(22,23)21-7-5-20(6-8-21)12-4-3-11(16)13(17)14(12)18/h3-4H,5-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 375.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 113081207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).