ISDA: 9V34

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EZL

IUPAC Name: (4R)-2-[[2-(cyclobutylmethoxy)-3-phenyl-phenyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cccc(Nc3nc4c(s3)CCCC4)c2OCC2CCC2)cc1

InChI: InChI=1S/C24H26N2OS/c1-2-10-18(11-3-1)19-12-7-14-21(23(19)27-16-17-8-6-9-17)26-24-25-20-13-4-5-15-22(20)28-24/h1-3,7,10-12,14,17H,4-6,8-9,13,15-16H2,(H,25,26)

InChI Key: OHIOKQXSTNPVTJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H26 N2 O2 S

Molecular weight: 406.540

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{R})-2-[[2-(cyclobutylmethoxy)-3-phenyl-phenyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H26N2O2S/c27-20-13-6-14-21-22(20)26-24(29-21)25-19-12-5-11-18(17-9-2-1-3-10-17)23(19)28-15-16-7-4-8-16/h1-3,5,9-12,16,20,27H,4,6-8,13-15H2,(H,25,26)/t20-/m1/s1
InChIKey	InChI	1.06	JSQRBHZDLZMVPL-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CCCc2sc(Nc3cccc(c3OCC4CCC4)c5ccccc5)nc12
SMILES	CACTVS	3.385	O[CH]1CCCc2sc(Nc3cccc(c3OCC4CCC4)c5ccccc5)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cccc(c2OCC3CCC3)Nc4nc5c(s4)CCC[C@H]5O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cccc(c2OCC3CCC3)Nc4nc5c(s4)CCCC5O

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