3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

C20H23N3O3S2 — CID 8694193

IUPAC3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(-c4cccs4)on3)CC2)c1
InChIInChI=1S/C20H23N3O3S2/c1-15-5-6-16(2)20(12-15)28(24,25)23-9-7-22(8-10-23)14-17-13-18(26-21-17)19-4-3-11-27-19/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyAUUDENWERUOSJY-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.53
Rot. Bonds5

About 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 8694193) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID8694193
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(-c4cccs4)on3)CC2)c1
InChIInChI=1S/C20H23N3O3S2/c1-15-5-6-16(2)20(12-15)28(24,25)23-9-7-22(8-10-23)14-17-13-18(26-21-17)19-4-3-11-27-19/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyAUUDENWERUOSJY-UHFFFAOYSA-N
XLogP3.53
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46322299
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(furan-2-yl)-1,3-thiazole
CID 30463806
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
2-[1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 46823064
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 8694316
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
1-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylpiperidine
CID 90522191
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylquinazoline
CID 2491762
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 46563115
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 30463531
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8694159
2-[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79611090

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (CID 8694193) is 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(-c4cccs4)on3)CC2)c1.
What is the InChIKey of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is AUUDENWERUOSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-15-5-6-16(2)20(12-15)28(24,25)23-9-7-22(8-10-23)14-17-13-18(26-21-17)19-4-3-11-27-19/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 417.56 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 8694193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).