5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole

C23H27N3O4S — CID 20935061

IUPAC5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole
SMILESCOc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H27N3O4S/c1-16-6-5-7-20(18(16)3)25-10-12-26(13-11-25)31(27,28)23-15-19(8-9-21(23)29-4)22-14-17(2)24-30-22/h5-9,14-15H,10-13H2,1-4H3
InChIKeyLYMQRFMODFYEKO-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.79
Rot. Bonds5

About 5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole

5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole (PubChem CID 20935061) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole
PubChem CID20935061
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole
SMILESCOc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H27N3O4S/c1-16-6-5-7-20(18(16)3)25-10-12-26(13-11-25)31(27,28)23-15-19(8-9-21(23)29-4)22-14-17(2)24-30-22/h5-9,14-15H,10-13H2,1-4H3
InChIKeyLYMQRFMODFYEKO-UHFFFAOYSA-N
XLogP3.79
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-3-methyl-1,2-oxazole
CID 20934947
1-(2,3-dimethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 1260959
1-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 16644832
5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-2-methyl-1,3-oxazole
CID 20959028
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-ethoxyphenyl]-2-methyl-1,3-thiazole
CID 53117960
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methanone
CID 18892270
1-(3-chloro-2-methylphenyl)-4-(5-ethyl-2-methoxyphenyl)sulfonylpiperazine
CID 91669996
5-[4-(azepan-1-ylsulfonyl)-3-methylphenyl]-3-methyl-1,2-oxazole
CID 53094978
1-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 91669913
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453
1-(2,3-dimethylphenyl)-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 6469213
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-propan-2-ylphenyl]-2-methyl-1,3-thiazole
CID 53117882

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole (CID 20935061) is 5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole is COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole?
The InChIKey is LYMQRFMODFYEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16-6-5-7-20(18(16)3)25-10-12-26(13-11-25)31(27,28)23-15-19(8-9-21(23)29-4)22-14-17(2)24-30-22/h5-9,14-15H,10-13H2,1-4H3.
What are the key properties of 5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole?
5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole has a molecular weight of 441.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 20935061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).