ISDA: 9UB2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EOU

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccnc(Nc3nc4c(s3)CCCC4)c2OC2CCC2)cc1

InChI: InChI=1S/C22H23N3OS/c1-2-7-15(8-3-1)17-13-14-23-21(20(17)26-16-9-6-10-16)25-22-24-18-11-4-5-12-19(18)27-22/h1-3,7-8,13-14,16H,4-6,9-12H2,(H,23,24,25)

InChI Key: KFHYLGAZFAGHBM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H23 N3 O2 S

Molecular weight: 393.502

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H23N3O2S/c26-17-10-5-11-18-19(17)24-22(28-18)25-21-20(27-15-8-4-9-15)16(12-13-23-21)14-6-2-1-3-7-14/h1-3,6-7,12-13,15,17,26H,4-5,8-11H2,(H,23,24,25)/t17-/m1/s1
InChIKey	InChI	1.06	IVPNYZFFKBWVQB-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CCCc2sc(Nc3nccc(c3OC4CCC4)c5ccccc5)nc12
SMILES	CACTVS	3.385	O[CH]1CCCc2sc(Nc3nccc(c3OC4CCC4)c5ccccc5)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccnc(c2OC3CCC3)Nc4nc5c(s4)CCC[C@H]5O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccnc(c2OC3CCC3)Nc4nc5c(s4)CCCC5O

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