ISDA: 13YB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TM0

IUPAC Name: (1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2ncon2)cc1

InChI: InChI=1S/C9H8N2O/c1-2-4-8(5-3-1)6-9-10-7-12-11-9/h1-5,7H,6H2

InChI Key: XTNZQPLGXULUSJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H13 N3 O

Molecular weight: 203.240

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
OpenEye OEToolkits	2.0.7	(1~{R})-1-[3-(phenylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(N)c1nc(Cc2ccccc2)no1
InChI	InChI	1.06	InChI=1S/C11H13N3O/c1-8(12)11-13-10(14-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7,12H2,1H3/t8-/m1/s1
InChIKey	InChI	1.06	TXLVGLOXMNZBCL-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N)c1onc(Cc2ccccc2)n1
SMILES	CACTVS	3.385	C[CH](N)c1onc(Cc2ccccc2)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1nc(no1)Cc2ccccc2)N
SMILES	OpenEye OEToolkits	2.0.7	CC(c1nc(no1)Cc2ccccc2)N

Chemical Database Mapping

Database	Reference ID
PubChem	29790844
ZINC	ZINC000021813802