ISDA: 9UIS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EPH

IUPAC Name: 2-[2-(1,3-oxazol-2-yl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]ethanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)N1CCN(c2ccc(-c3ncco3)cc2)CC1

InChI: InChI=1S/C19H19N3O3S/c23-26(24,18-4-2-1-3-5-18)22-13-11-21(12-14-22)17-8-6-16(7-9-17)19-20-10-15-25-19/h1-10,15H,11-14H2

InChI Key: ZUIRMQTZQNZTRJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H27 N3 O7 S

Molecular weight: 501.552

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-(1,3-oxazol-2-yl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29)
InChIKey	InChI	1.06	ZMZNWNTZRWXTJU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3ccc(c(OCC(O)=O)c3)c4occn4
SMILES	CACTVS	3.385	CC(C)Oc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)c3ccc(c(OCC(O)=O)c3)c4occn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccc(c(c3)OCC(=O)O)c4ncco4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccc(c(c3)OCC(=O)O)c4ncco4