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

C22H25N3O4S2 — CID 53057230

IUPAC1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)sc(C)c3-c3cc(C)no3)CC2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-14-13-20(29-23-14)21-16(3)30-17(4)22(21)31(27,28)25-11-9-24(10-12-25)19-7-5-18(6-8-19)15(2)26/h5-8,13H,9-12H2,1-4H3
InChIKeySXOGXGRHNVYOCV-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.04
Rot. Bonds5

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

1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone (PubChem CID 53057230) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
PubChem CID53057230
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)sc(C)c3-c3cc(C)no3)CC2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-14-13-20(29-23-14)21-16(3)30-17(4)22(21)31(27,28)25-11-9-24(10-12-25)19-7-5-18(6-8-19)15(2)26/h5-8,13H,9-12H2,1-4H3
InChIKeySXOGXGRHNVYOCV-UHFFFAOYSA-N
XLogP4.04
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone
CID 46396367
5-[2,5-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylthiophen-3-yl]-1,2-oxazole
CID 53057119
1-(4-chlorophenyl)-4-[2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine
CID 50842774
6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
CID 44825299
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
CID 16832196
1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 46394161
5-methyl-4-(4-phenylpiperazin-1-yl)sulfonyl-1,2-oxazol-3-amine
CID 56920069
3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 46246287
ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 22515771
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
1-[4-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]ethanone
CID 56513255
1-(3-chlorophenyl)-4-[2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine
CID 50842835

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone (CID 53057230) is 1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)sc(C)c3-c3cc(C)no3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone?
The InChIKey is SXOGXGRHNVYOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-14-13-20(29-23-14)21-16(3)30-17(4)22(21)31(27,28)25-11-9-24(10-12-25)19-7-5-18(6-8-19)15(2)26/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone?
1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone has a molecular weight of 459.59 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2,5-dimethyl-4-(3-methyl-1,2-oxazol-5-yl)thiophen-3-yl]sulfonylpiperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 53057230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).