1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone

C22H31N3O4S2 — CID 43011136

IUPAC1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3c(C)noc3C)CC2)cc1
InChIInChI=1S/C22H31N3O4S2/c1-5-16(2)19-6-8-20(9-7-19)31(27,28)25-12-10-24(11-13-25)22(26)15-30-14-21-17(3)23-29-18(21)4/h6-9,16H,5,10-15H2,1-4H3
InChIKeyAFNGXGBHGOGLQE-UHFFFAOYSA-N
MW465.64 g/mol
LogP3.57
Rot. Bonds8

About 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone

1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone (PubChem CID 43011136) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
PubChem CID43011136
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC Name1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3c(C)noc3C)CC2)cc1
InChIInChI=1S/C22H31N3O4S2/c1-5-16(2)19-6-8-20(9-7-19)31(27,28)25-12-10-24(11-13-25)22(26)15-30-14-21-17(3)23-29-18(21)4/h6-9,16H,5,10-15H2,1-4H3
InChIKeyAFNGXGBHGOGLQE-UHFFFAOYSA-N
XLogP3.57
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638751
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51146569
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8639159
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
[2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methoxyacetate
CID 9230162
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 43011160
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 112794619
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 46636226
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 7944164
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 30752824

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone (CID 43011136) is 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3c(C)noc3C)CC2)cc1.
What is the InChIKey of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone?
The InChIKey is AFNGXGBHGOGLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-5-16(2)19-6-8-20(9-7-19)31(27,28)25-12-10-24(11-13-25)22(26)15-30-14-21-17(3)23-29-18(21)4/h6-9,16H,5,10-15H2,1-4H3.
What are the key properties of 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone?
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone has a molecular weight of 465.64 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone is sourced from PubChem (CID 43011136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).