ISDA: 5B7B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NUZ

IUPAC Name: [4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1conc1-c1ccccc1)N1CCN(c2ccccc2)CC1

InChI: InChI=1S/C20H19N3O2/c24-20(18-15-25-21-19(18)16-7-3-1-4-8-16)23-13-11-22(12-14-23)17-9-5-2-6-10-17/h1-10,15H,11-14H2

InChI Key: DZHYFPJMOGYMTF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H19 Cl N4 O4

Molecular weight: 426.853

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
OpenEye OEToolkits	1.9.2	[4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2ccccc2)C)CC4
InChI	InChI	1.03	InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
InChIKey	InChI	1.03	OWXBJAPOSQSWAO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
SMILES	CACTVS	3.385	Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(no1)c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(no1)c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]

Chemical Database Mapping