1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone

C21H20F3N3O4S2 — CID 46396367

IUPAC1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)sc3C)CC2)cc1
InChIInChI=1S/C21H20F3N3O4S2/c1-13(28)15-3-5-16(6-4-15)26-7-9-27(10-8-26)33(29,30)19-12-18(32-14(19)2)17-11-20(31-25-17)21(22,23)24/h3-6,11-12H,7-10H2,1-2H3
InChIKeyZVKATXWSWYKSBR-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.44
Rot. Bonds5

About 1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone

1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone (PubChem CID 46396367) has the molecular formula C21H20F3N3O4S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
PubChem CID46396367
Molecular FormulaC21H20F3N3O4S2
Molecular Weight499.54 g/mol
Exact Mass499.08
IUPAC Name1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)sc3C)CC2)cc1
InChIInChI=1S/C21H20F3N3O4S2/c1-13(28)15-3-5-16(6-4-15)26-7-9-27(10-8-26)33(29,30)19-12-18(32-14(19)2)17-11-20(31-25-17)21(22,23)24/h3-6,11-12H,7-10H2,1-2H3
InChIKeyZVKATXWSWYKSBR-UHFFFAOYSA-N
XLogP4.44
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylmorpholine
CID 50840251
3-[5-methyl-4-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 50840234
3-(5-methyl-4-piperidin-1-ylsulfonylthiophen-2-yl)-5-(trifluoromethyl)-1,2-oxazole
CID 50840250
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-5-methyl-1,2,4-oxadiazole
CID 53041516
1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
CID 53057230
5-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822109
5-ethyl-3-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole
CID 53041558
2-methyl-4-[5-methyl-4-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1,3-thiazole
CID 50843856
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822112
3-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 7222334
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-5-methylthiophen-2-yl]-4-methyl-1,3-thiazole
CID 50835831
N-(4-acetylphenyl)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-4-carboxamide
CID 53078594

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone (CID 46396367) is 1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)sc3C)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone?
The InChIKey is ZVKATXWSWYKSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2/c1-13(28)15-3-5-16(6-4-15)26-7-9-27(10-8-26)33(29,30)19-12-18(32-14(19)2)17-11-20(31-25-17)21(22,23)24/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone?
1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone has a molecular weight of 499.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 46396367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).