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

C18H22N4O7S — CID 18209867

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OCC(=O)N3CCN(S(C)(=O)=O)CC3)cc2)no1
InChIInChI=1S/C18H22N4O7S/c1-13-19-16(20-29-13)11-27-15-5-3-14(4-6-15)18(24)28-12-17(23)21-7-9-22(10-8-21)30(2,25)26/h3-6H,7-12H2,1-2H3
InChIKeyCBGLKLVTHZHTDV-UHFFFAOYSA-N
MW438.46 g/mol
LogP0.22
Rot. Bonds7

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

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (PubChem CID 18209867) has the molecular formula C18H22N4O7S and a molecular weight of 438.46 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
PubChem CID18209867
Molecular FormulaC18H22N4O7S
Molecular Weight438.46 g/mol
Exact Mass438.12
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OCC(=O)N3CCN(S(C)(=O)=O)CC3)cc2)no1
InChIInChI=1S/C18H22N4O7S/c1-13-19-16(20-29-13)11-27-15-5-3-14(4-6-15)18(24)28-12-17(23)21-7-9-22(10-8-21)30(2,25)26/h3-6H,7-12H2,1-2H3
InChIKeyCBGLKLVTHZHTDV-UHFFFAOYSA-N
XLogP0.22
TPSA132.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 16603098
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55563042
(4-ethylphenyl)-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 55586338
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55453871
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-piperidin-1-ylmethanone
CID 46673348
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55499668
(6-chloro-3-pyridinyl)methyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 34133472
tert-butyl 4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]piperazine-1-carboxylate
CID 31122195
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 46543821
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 16603120
2-(2,6-dimethylphenoxy)ethyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 46692359

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (CID 18209867) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is Cc1nc(COc2ccc(C(=O)OCC(=O)N3CCN(S(C)(=O)=O)CC3)cc2)no1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The InChIKey is CBGLKLVTHZHTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O7S/c1-13-19-16(20-29-13)11-27-15-5-3-14(4-6-15)18(24)28-12-17(23)21-7-9-22(10-8-21)30(2,25)26/h3-6H,7-12H2,1-2H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate has a molecular weight of 438.46 g/mol, XLogP of 0.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is sourced from PubChem (CID 18209867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).