EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:130282 - 3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile

ChEBI IDCHEBI:130282
ChEBI Name3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
Stars
DownloadsMolfile
FormulaC25H33N3O4S
Net Charge0
Average Mass471.623
Monoisotopic Mass471.21918
SMILESCCCN(C)C[C@H]1Oc2cc(-c3cccc(C#N)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C25H33N3O4S/c1-5-11-27(4)16-24-18(2)15-28(19(3)17-29)33(30,31)25-10-9-22(13-23(25)32-24)21-8-6-7-20(12-21)14-26/h6-10,12-13,18-19,24,29H,5,11,15-17H2,1-4H3/t18-,19+,24-/m1/s1
InChIKeyMVMICABGPKVLSI-YDIMBITNSA-N
ChEBI Ontology
Outgoing Relation(s)
3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:130282) is a benzenes (CHEBI:22712)
3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:130282) is a nitrile (CHEBI:18379)
Manual XrefsDatabases
LSM-41831LINCS