
 MLS000696579

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M  END

>  <Chemical Name>
MLS000696579

>  <PubChem CID>
12006134

>  <Formula>
C21H24N4O3S2

>  <Molecular Weight>
444.568000

>  <IUPAC Name>
N'-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC3=NC4=C(C=CC=C4S3)C

>  <Isomeric SMILES>
CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC3=NC4=C(C=CC=C4S3)C

>  <InChI Std. ID>
InChI=1S/C21H24N4O3S2/c1-14-5-4-12-25(13-14)30(27,28)17-10-8-16(9-11-17)20(26)23-24-21-22-19-15(2)6-3-7-18(19)29-21/h3,6-11,14H,4-5,12-13H2,1-2H3,(H,22,24)(H,23,26)

>  <InChI Key>
CCVSLVRAPFHQHR-UHFFFAOYSA-N

