ISDA: 14US

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DN5

IUPAC Name: 1-{[5-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ocnc2CN2CCCCC2)cc1

InChI: InChI=1S/C15H18N2O/c1-3-7-13(8-4-1)15-14(16-12-18-15)11-17-9-5-2-6-10-17/h1,3-4,7-8,12H,2,5-6,9-11H2

InChI Key: JNSLJMHEMSPAJE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H18 F N3 O

Molecular weight: 275.321

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-{[5-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-amine
OpenEye OEToolkits	3.1.0.0	1-[[5-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(cc1)c1ocnc1CN1CCC(N)CC1
InChI	InChI	1.06	InChI=1S/C15H18FN3O/c16-12-3-1-11(2-4-12)15-14(18-10-20-15)9-19-7-5-13(17)6-8-19/h1-4,10,13H,5-9,17H2
InChIKey	InChI	1.06	IQFLWVBQEBAWRJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1CCN(CC1)Cc2ncoc2c3ccc(F)cc3
SMILES	CACTVS	3.385	NC1CCN(CC1)Cc2ncoc2c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1c2c(nco2)CN3CCC(CC3)N)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1c2c(nco2)CN3CCC(CC3)N)F