[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

C22H22FN5O5S — CID 55448595

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1noc(-c3ccc(F)cc3)n1)n2C
InChIInChI=1S/C22H22FN5O5S/c1-27(2)34(30,31)16-8-9-18-17(12-16)24-20(28(18)3)10-11-21(29)32-13-19-25-22(33-26-19)14-4-6-15(23)7-5-14/h4-9,12H,10-11,13H2,1-3H3
InChIKeyZCHMFJCRYISUFJ-UHFFFAOYSA-N
MW487.51 g/mol
LogP2.69
Rot. Bonds8

About [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 55448595) has the molecular formula C22H22FN5O5S and a molecular weight of 487.51 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
PubChem CID55448595
Molecular FormulaC22H22FN5O5S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1noc(-c3ccc(F)cc3)n1)n2C
InChIInChI=1S/C22H22FN5O5S/c1-27(2)34(30,31)16-8-9-18-17(12-16)24-20(28(18)3)10-11-21(29)32-13-19-25-22(33-26-19)14-4-6-15(23)7-5-14/h4-9,12H,10-11,13H2,1-3H3
InChIKeyZCHMFJCRYISUFJ-UHFFFAOYSA-N
XLogP2.69
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2-methoxy-5-nitrophenyl)methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 31772089
ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27909818
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55450272
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]propanamide
CID 55798701
N-[(2-bromo-5-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 55899461
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55488665
N,N,1-trimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)benzimidazole-5-sulfonamide
CID 119401535
(5-methyl-2-oxooxolan-3-yl) 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55378603
N-[(2S)-1-aminopropan-2-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 129414976
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
CID 24580395
N-[(3,4-difluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 55558387
N-(3,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 30878815

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (CID 55448595) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1noc(-c3ccc(F)cc3)n1)n2C.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is ZCHMFJCRYISUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5S/c1-27(2)34(30,31)16-8-9-18-17(12-16)24-20(28(18)3)10-11-21(29)32-13-19-25-22(33-26-19)14-4-6-15(23)7-5-14/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 487.51 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 55448595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).