ISDA: 9W3M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUS

IUPAC Name: (4R)-2-[[3-cyclobutyloxy-4-(3-methyl-3-oxidanyl-but-1-ynyl)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: c1cnc(Nc2nc3c(s2)CCCC3)c(OC2CCC2)c1

InChI: InChI=1S/C16H19N3OS/c1-2-9-14-12(7-1)18-16(21-14)19-15-13(8-4-10-17-15)20-11-5-3-6-11/h4,8,10-11H,1-3,5-7,9H2,(H,17,18,19)

InChI Key: AATNAPXXVMWMRG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H25 N3 O3 S

Molecular weight: 399.507

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{R})-2-[[3-cyclobutyloxy-4-(3-methyl-3-oxidanyl-but-1-ynyl)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/C21H25N3O3S/c1-21(2,26)11-9-13-10-12-22-19(18(13)27-14-5-3-6-14)24-20-23-17-15(25)7-4-8-16(17)28-20/h10,12,14-15,25-26H,3-8H2,1-2H3,(H,22,23,24)/t15-/m1/s1
InChIKey	InChI	1.06	XOUVEWOAOICSQU-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)C#Cc1ccnc(Nc2sc3CCC[C@@H](O)c3n2)c1OC4CCC4
SMILES	CACTVS	3.385	CC(C)(O)C#Cc1ccnc(Nc2sc3CCC[CH](O)c3n2)c1OC4CCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C#Cc1ccnc(c1OC2CCC2)Nc3nc4c(s3)CCC[C@H]4O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C#Cc1ccnc(c1OC2CCC2)Nc3nc4c(s3)CCCC4O)O