ISDA: 8P0F

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WBN

IUPAC Name: (3~{R},5~{R})-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccc(-c2cncs2)cc1)[C@H]1CCCN(c2ccccn2)C1=O

InChI: InChI=1S/C21H20N4O2S/c26-20(17-4-3-11-25(21(17)27)19-5-1-2-10-23-19)24-12-15-6-8-16(9-7-15)18-13-22-14-28-18/h1-2,5-10,13-14,17H,3-4,11-12H2,(H,24,26)/t17-/m1/s1

InChI Key: FYIDJAFWXAKFQX-QGZVFWFLSA-N

Physiochemical Descriptor:

Formula: C22 H22 N4 O3 S

Molecular weight: 422.500

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R},5~{R})-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H22N4O3S/c1-14-20(30-13-25-14)16-7-5-15(6-8-16)11-24-21(28)18-10-17(27)12-26(22(18)29)19-4-2-3-9-23-19/h2-9,13,17-18,27H,10-12H2,1H3,(H,24,28)/t17-,18-/m1/s1
InChIKey	InChI	1.06	LCYOGYSKPSKGLU-QZTJIDSGSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncsc1c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN(C3=O)c4ccccn4)cc2
SMILES	CACTVS	3.385	Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN(C3=O)c4ccccn4)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@H]3C[C@H](CN(C3=O)c4ccccn4)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN(C3=O)c4ccccn4)O

Chemical Database Mapping

Database	Reference ID
PubChem	168266227

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