Structural Complex
Chemical ID: D9S
IUPAC Name: 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CNCc2ccccc2)on1)Nc1nccs1
InChI: InChI=1S/C22H27N5O2S/c28-21(26-22-25-8-9-30-22)11-17-6-7-23-14-18(17)10-19-12-20(29-27-19)15-24-13-16-4-2-1-3-5-16/h1-5,8-9,12,17-18,23-24H,6-7,10-11,13-15H2,(H,25,26,28)/t17-,18-/m0/s1
InChI Key: REJJZLVLKLWNAD-ROUUACIJSA-N
Physiochemical Descriptor:
Formula: C23 H29 N5 O2 S
Molecular weight: 439.574
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 12.01 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.6 2-[(3~{R},4~{S})-3-[[5-[[methyl-(phenylmethyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c1cc(ccc1)CN(Cc2cc(no2)CC3CNCCC3CC(Nc4nccs4)=O)C
InChI InChI 1.03 InChI=1S/C23H29N5O2S/c1-28(15-17-5-3-2-4-6-17)16-21-13-20(27-30-21)11-19-14-24-8-7-18(19)12-22(29)26-23-25-9-10-31-23/h2-6,9-10,13,18-19,24H,7-8,11-12,14-16H2,1H3,(H,25,26,29)/t18-,19-/m0/s1
InChIKey InChI 1.03 UCRRMFAAQQXDGH-OALUTQOASA-N
SMILES_CANONICAL CACTVS 3.385 CN(Cc1onc(C[C@H]2CNCC[C@H]2CC(=O)Nc3sccn3)c1)Cc4ccccc4
SMILES CACTVS 3.385 CN(Cc1onc(C[CH]2CNCC[CH]2CC(=O)Nc3sccn3)c1)Cc4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 CN(Cc1ccccc1)Cc2cc(no2)C[C@H]3CNCC[C@H]3CC(=O)Nc4nccs4
SMILES OpenEye OEToolkits 2.0.6 CN(Cc1ccccc1)Cc2cc(no2)CC3CNCCC3CC(=O)Nc4nccs4
Chemical Database Mapping
Database Reference ID
PubChem 25313603
ZINC ZINC000012482038
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