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Chemistry, part 1

Content language

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Concept information

... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > pnictogen molecular entity > nitrogen molecular entity > organonitrogen compound > cyanides > nitrile > 4-[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1$l^/{6/},2-benzoxathiazocin-8-yl]benzonitrile

Preferred term

4-[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1$l^/{6/},2-benzoxathiazocin-8-yl]benzonitrile  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C28H32N4O4S

inchi

  • InChI=1S/C28H32N4O4S/c1-20-16-32(21(2)19-33)37(34,35)28-12-11-24(23-9-7-22(15-29)8-10-23)14-26(28)36-27(20)18-31(3)17-25-6-4-5-13-30-25/h4-14,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27+/m0/s1

inchikey

  • JOUFKROXUSGCKL-NOMHHCBYSA-N

mass

  • 520.645

monoisotopicmass

  • 520.21443

smiles

  • C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO

subset

  • 2_STAR

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:131257

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