ISDA: 1RD4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: L08

IUPAC Name: 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Sc2ccc(-c3ccnc(N4CCNCC4)c3)cc2)cc1

InChI: InChI=1S/C21H21N3S/c1-2-4-19(5-3-1)25-20-8-6-17(7-9-20)18-10-11-23-21(16-18)24-14-12-22-13-15-24/h1-11,16,22H,12-15H2

InChI Key: ZLWMPILGYVQSKJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H26 N4 O4 S

Molecular weight: 478.563

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	1-acetyl-4-(4-{4-[(2-ethoxyphenyl)sulfanyl]-3-nitrophenyl}pyridin-2-yl)piperazine
OpenEye OEToolkits	1.5.0	1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]pyridin-2-yl]piperazin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c2c(Sc1ccccc1OCC)ccc(c2)c3cc(ncc3)N4CCN(C(=O)C)CC4
SMILES_CANONICAL	CACTVS	3.341	CCOc1ccccc1Sc2ccc(cc2[N+]([O-])=O)c3ccnc(c3)N4CCN(CC4)C(C)=O
SMILES	CACTVS	3.341	CCOc1ccccc1Sc2ccc(cc2[N+]([O-])=O)c3ccnc(c3)N4CCN(CC4)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOc1ccccc1Sc2ccc(cc2[N+](=O)[O-])c3ccnc(c3)N4CCN(CC4)C(=O)C
SMILES	OpenEye OEToolkits	1.5.0	CCOc1ccccc1Sc2ccc(cc2[N+](=O)[O-])c3ccnc(c3)N4CCN(CC4)C(=O)C
InChI	InChI	1.03	InChI=1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3
InChIKey	InChI	1.03	GKGJFUXSTSUKPB-UHFFFAOYSA-N

Chemical Database Mapping