
 MLS000833557

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M  END

>  <Chemical Name>
MLS000833557

>  <PubChem CID>
2795769

>  <Formula>
C21H22ClN5OS

>  <Molecular Weight>
427.951000

>  <IUPAC Name>
N-(3-chloro-2-methylphenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1Cl)NC(=O)N2CCCN(CC2)C3=NC(=NS3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=CC=C1Cl)NC(=O)N2CCCN(CC2)C3=NC(=NS3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H22ClN5OS/c1-15-17(22)9-5-10-18(15)23-20(28)26-11-6-12-27(14-13-26)21-24-19(25-29-21)16-7-3-2-4-8-16/h2-5,7-10H,6,11-14H2,1H3,(H,23,28)

>  <InChI Key>
IZKDAZJREYBVCJ-UHFFFAOYSA-N

