Structural Complex
Chemical ID: A1EPB
IUPAC Name: 4-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-~{N}'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NNc1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChI: InChI=1S/C23H20N4O3S2/c28-22(25-26-23-24-20-7-3-4-8-21(20)31-23)17-9-11-19(12-10-17)32(29,30)27-14-13-16-5-1-2-6-18(16)15-27/h1-12H,13-15H2,(H,24,26)(H,25,28)
InChI Key: JAMFYOSEBDYGKL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C24 H22 N4 O3 S2
Molecular weight: 478.586
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-~{N}'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H22N4O3S2/c1-16-5-4-8-21-22(16)25-24(32-21)27-26-23(29)18-9-11-20(12-10-18)33(30,31)28-14-13-17-6-2-3-7-19(17)15-28/h2-12H,13-15H2,1H3,(H,25,27)(H,26,29)
InChIKey InChI 1.06 OGQZDQLJGGMHSN-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cccc2sc(NNC(=O)c3ccc(cc3)[S](=O)(=O)N4CCc5ccccc5C4)nc12
SMILES CACTVS 3.385 Cc1cccc2sc(NNC(=O)c3ccc(cc3)[S](=O)(=O)N4CCc5ccccc5C4)nc12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cccc2c1nc(s2)NNC(=O)c3ccc(cc3)S(=O)(=O)N4CCc5ccccc5C4
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc2c1nc(s2)NNC(=O)c3ccc(cc3)S(=O)(=O)N4CCc5ccccc5C4
Chemical Database Mapping
Database Reference ID
PubChem 15944723
ZINC ZINC000008683757
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