[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C20H25N3O7S — CID 55453871

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C20H25N3O7S/c1-14-18(15(2)30-21-14)12-28-17-6-4-5-16(11-17)20(25)29-13-19(24)22-7-9-23(10-8-22)31(3,26)27/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeySDVUOLMFPSAKTD-UHFFFAOYSA-N
MW451.50 g/mol
LogP1.13
Rot. Bonds7

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 55453871) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID55453871
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C20H25N3O7S/c1-14-18(15(2)30-21-14)12-28-17-6-4-5-16(11-17)20(25)29-13-19(24)22-7-9-23(10-8-22)31(3,26)27/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeySDVUOLMFPSAKTD-UHFFFAOYSA-N
XLogP1.13
TPSA119.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 43060273
cyanomethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2637058
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2426459
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55399712
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 7964223
[2-(N-methylanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589269
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55448927
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2537717
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4025543
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 18209867
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55863797
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7270007

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 55453871) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is SDVUOLMFPSAKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-14-18(15(2)30-21-14)12-28-17-6-4-5-16(11-17)20(25)29-13-19(24)22-7-9-23(10-8-22)31(3,26)27/h4-6,11H,7-10,12-13H2,1-3H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 451.50 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 55453871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).