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CHEBI:189470 - 1-(4-methoxyphenyl)-3-{[(2r,4s,5s)-5-(4-thiomorpholinylmethyl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea

ChEBI IDCHEBI:189470
ChEBI Name1-(4-methoxyphenyl)-3-{[(2r,4s,5s)-5-(4-thiomorpholinylmethyl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32N4O2S
Net Charge0
Average Mass404.580
Monoisotopic Mass404.22460
SMILES[H][C@@]12CCN(C[C@@H]1CN1CCSCC1)[C@@H](CNC(=O)Nc1ccc(OC)cc1)C2
InChIInChI=1S/C21H32N4O2S/c1-27-20-4-2-18(3-5-20)23-21(26)22-13-19-12-16-6-7-25(19)15-17(16)14-24-8-10-28-11-9-24/h2-5,16-17,19H,6-15H2,1H3,(H2,22,23,26)/t16-,17-,19+/m0/s1
InChIKeyBFLCAQIGNXZBBA-JENIJYKNSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) leaf sheath (BTO:0005094) MetaboLights (MTBLS3518)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
1-(4-methoxyphenyl)-3-{[(2r,4s,5s)-5-(4-thiomorpholinylmethyl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea (CHEBI:189470) is a methoxybenzenes (CHEBI:51683)
1-(4-methoxyphenyl)-3-{[(2r,4s,5s)-5-(4-thiomorpholinylmethyl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea (CHEBI:189470) is a substituted aniline (CHEBI:48975)
IUPAC Name 
1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
Manual XrefsDatabases
21382098ChemSpider