ISDA: 9UG0

A1EPK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EPK

IUPAC Name: 4-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]sulfonyl-~{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)N2CCCCC2)cc1

InChI: InChI=1S/C19H20N4O3S2/c24-18(21-22-19-20-16-6-2-3-7-17(16)27-19)14-8-10-15(11-9-14)28(25,26)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-13H2,(H,20,22)(H,21,24)

InChI Key: XHCUNGCGODESBD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H26 N4 O3 S2

Molecular weight: 458.597

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]sulfonyl-~{N}'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H26N4O3S2/c1-14-11-15(2)13-26(12-14)31(28,29)18-9-7-17(8-10-18)21(27)24-25-22-23-20-16(3)5-4-6-19(20)30-22/h4-10,14-15H,11-13H2,1-3H3,(H,23,25)(H,24,27)/t14-,15+
InChIKey	InChI	1.06	LBTRDZPKEWBWFH-GASCZTMLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1C[C@H](C)CN(C1)[S](=O)(=O)c2ccc(cc2)C(=O)NNc3sc4cccc(C)c4n3
SMILES	CACTVS	3.385	C[CH]1C[CH](C)CN(C1)[S](=O)(=O)c2ccc(cc2)C(=O)NNc3sc4cccc(C)c4n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc2c1nc(s2)NNC(=O)c3ccc(cc3)S(=O)(=O)N4C[C@@H](C[C@@H](C4)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc2c1nc(s2)NNC(=O)c3ccc(cc3)S(=O)(=O)N4CC(CC(C4)C)C

Chemical Database Mapping

Database	Reference ID
PubChem	27761763
ZINC	ZINC000017862688

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