ISDA: 9YNN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CYU

IUPAC Name: [5-(4-methoxyphenyl)-1,2-oxazol-3-yl][(2S)-2-methylpiperidin-1-yl]methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cc(-c2ccccc2)on1)N1CCCCC1

InChI: InChI=1S/C15H16N2O2/c18-15(17-9-5-2-6-10-17)13-11-14(19-16-13)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2

InChI Key: GQEJEWZYQXVVQB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H20 N2 O3

Molecular weight: 300.352

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[5-(4-methoxyphenyl)-1,2-oxazol-3-yl][(2S)-2-methylpiperidin-1-yl]methanone
OpenEye OEToolkits	3.1.0.0	[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-[(2~{S})-2-methylpiperidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(c1cc(on1)c1ccc(OC)cc1)N1CCCCC1C
InChI	InChI	1.06	InChI=1S/C17H20N2O3/c1-12-5-3-4-10-19(12)17(20)15-11-16(22-18-15)13-6-8-14(21-2)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/t12-/m0/s1
InChIKey	InChI	1.06	KWKLLYVBZWSJNE-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2onc(c2)C(=O)N3CCCC[C@@H]3C
SMILES	CACTVS	3.385	COc1ccc(cc1)c2onc(c2)C(=O)N3CCCC[CH]3C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCCCN1C(=O)c2cc(on2)c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCCCN1C(=O)c2cc(on2)c3ccc(cc3)OC