ISDA: 9OLX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CCX

IUPAC Name: (3,4-dihydroisoquinolin-2(1H)-yl)[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1csc(Nc2ccccc2)n1)N1CCc2ccccc2C1

InChI: InChI=1S/C19H17N3OS/c23-18(22-11-10-14-6-4-5-7-15(14)12-22)17-13-24-19(21-17)20-16-8-2-1-3-9-16/h1-9,13H,10-12H2,(H,20,21)

InChI Key: GJEBOKBUIQJVLV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H19 N3 O2 S

Molecular weight: 365.449

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3,4-dihydroisoquinolin-2(1H)-yl)[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
OpenEye OEToolkits	3.1.0.0	3,4-dihydro-1~{H}-isoquinolin-2-yl-[2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1ccc(Nc2nc(cs2)C(=O)N2Cc3ccccc3CC2)cc1
InChI	InChI	1.06	InChI=1S/C20H19N3O2S/c1-25-17-8-6-16(7-9-17)21-20-22-18(13-26-20)19(24)23-11-10-14-4-2-3-5-15(14)12-23/h2-9,13H,10-12H2,1H3,(H,21,22)
InChIKey	InChI	1.06	NTXBDULODNTCKP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Nc2scc(n2)C(=O)N3CCc4ccccc4C3)cc1
SMILES	CACTVS	3.385	COc1ccc(Nc2scc(n2)C(=O)N3CCc4ccccc4C3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1)Nc2nc(cs2)C(=O)N3CCc4ccccc4C3
SMILES	OpenEye OEToolkits	3.1.0.0	COc1ccc(cc1)Nc2nc(cs2)C(=O)N3CCc4ccccc4C3

Chemical Database Mapping