ISDA: 30JI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J6V

IUPAC Name: 2-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,6-dimethyl-phenyl]-4-methyl-1,3-thiazol-5-yl]propan-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(-c2ccc(-c3cnc4c(c3)OCCO4)cc2)n1

InChI: InChI=1S/C16H12N2O2S/c1-3-12(16-17-5-8-21-16)4-2-11(1)13-9-14-15(18-10-13)20-7-6-19-14/h1-5,8-10H,6-7H2

InChI Key: NCLXSAOYTGZYSY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H24 N2 O3 S

Molecular weight: 396.503

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-2,6-dimethyl-phenyl]-4-methyl-1,3-thiazol-5-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H24N2O3S/c1-12-8-15(16-10-17-20(23-11-16)27-7-6-26-17)9-13(2)18(12)21-24-14(3)19(28-21)22(4,5)25/h8-11,25H,6-7H2,1-5H3
InChIKey	InChI	1.06	KVBZFEOIJXGCHD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(cc(C)c1c2sc(c(C)n2)C(C)(C)O)c3cnc4OCCOc4c3
SMILES	CACTVS	3.385	Cc1cc(cc(C)c1c2sc(c(C)n2)C(C)(C)O)c3cnc4OCCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1c2nc(c(s2)C(C)(C)O)C)C)c3cc4c(nc3)OCCO4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1c2nc(c(s2)C(C)(C)O)C)C)c3cc4c(nc3)OCCO4