ISDA: 9S17

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKV

IUPAC Name: (2~{R},4~{R})-4-ethyl-~{N}-[(2~{S})-4-methylsulfonylbutan-2-yl]-2-phenyl-piperidine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@H]2CCCCN2)cc1

InChI: InChI=1S/C11H15N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-3,6-7,11-12H,4-5,8-9H2/t11-/m1/s1

InChI Key: WGIAUTGOUJDVEI-LLVKDONJSA-N

Physiochemical Descriptor:

Formula: C19 H30 N2 O3 S

Molecular weight: 366.518

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R},4~{R})-4-ethyl-~{N}-[(2~{S})-4-methylsulfonylbutan-2-yl]-2-phenyl-piperidine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H30N2O3S/c1-4-16-10-12-21(18(14-16)17-8-6-5-7-9-17)19(22)20-15(2)11-13-25(3,23)24/h5-9,15-16,18H,4,10-14H2,1-3H3,(H,20,22)/t15-,16+,18+/m0/s1
InChIKey	InChI	1.06	UAXDFNAZYUYRQQ-LZLYRXPVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H]1CCN([C@H](C1)c2ccccc2)C(=O)N[C@@H](C)CC[S](C)(=O)=O
SMILES	CACTVS	3.385	CC[CH]1CCN([CH](C1)c2ccccc2)C(=O)N[CH](C)CC[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@@H]1CCN([C@H](C1)c2ccccc2)C(=O)N[C@@H](C)CCS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCC1CCN(C(C1)c2ccccc2)C(=O)NC(C)CCS(=O)(=O)C