ISDA: 4CDE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: U6B

IUPAC Name: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccc(-c2ccccc2)cc1)C1CCOCC1

InChI: InChI=1S/C20H23NO2/c22-20(19-11-14-23-15-12-19)21-13-10-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,21,22)

InChI Key: SLZBDQXGPAIEGR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H24 N4 O2

Molecular weight: 376.452

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-amino-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]tetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits	1.9.2	4-azanyl-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]oxane-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3(N)CCOCC3
InChI	InChI	1.03	InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1
InChIKey	InChI	1.03	DARWOCJYMDFZES-UDIPQKBFSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1(CCOCC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
SMILES	CACTVS	3.385	NC1(CCOCC1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)C3(CCOCC3)N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC(C=N)NC(=O)C2(CCOCC2)N)c3ccc(cc3)C#N