3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole

C17H23N3O3S — CID 100663408

IUPAC3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCCS(=O)(=O)c1ccccc1N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C17H23N3O3S/c1-3-24(21,22)17-7-5-4-6-16(17)20-10-8-19(9-11-20)13-15-12-14(2)23-18-15/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyFQFOMMHFPGUVHA-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.10
Rot. Bonds5

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

3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 100663408) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID100663408
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCCS(=O)(=O)c1ccccc1N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C17H23N3O3S/c1-3-24(21,22)17-7-5-4-6-16(17)20-10-8-19(9-11-20)13-15-12-14(2)23-18-15/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyFQFOMMHFPGUVHA-UHFFFAOYSA-N
XLogP2.10
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (CID 100663408) is 3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is CCS(=O)(=O)c1ccccc1N1CCN(Cc2cc(C)on2)CC1.
What is the InChIKey of 3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is FQFOMMHFPGUVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-24(21,22)17-7-5-4-6-16(17)20-10-8-19(9-11-20)13-15-12-14(2)23-18-15/h4-7,12H,3,8-11,13H2,1-2H3.
What are the key properties of 3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 349.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 100663408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).