Structural Complex
Chemical ID: A1CJN
IUPAC Name: N-[3-(3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(C#Cc1cccc(NC(=O)c2ccon2)c1)NCCc1ccccc1
InChI: InChI=1S/C21H17N3O3/c25-20(22-13-11-16-5-2-1-3-6-16)10-9-17-7-4-8-18(15-17)23-21(26)19-12-14-27-24-19/h1-8,12,14-15H,11,13H2,(H,22,25)(H,23,26)
InChI Key: DIPAORDJWGHPKR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H21 N3 O4
Molecular weight: 403.431
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 30
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[3-(3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits 3.1.0.0 5-methyl-~{N}-[3-[3-oxidanylidene-3-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]prop-1-ynyl]phenyl]-1,2-oxazole-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2ccccc2)CO)ccc1
InChI InChI 1.06 InChI=1S/C23H21N3O4/c1-16-12-21(26-30-16)23(29)25-19-9-5-8-18(13-19)10-11-22(28)24-20(15-27)14-17-6-3-2-4-7-17/h2-9,12-13,20,27H,14-15H2,1H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKey InChI 1.06 WSDCCYXRBNZEMT-FQEVSTJZSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3ccccc3
SMILES CACTVS 3.385 Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)Cc3ccccc3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3ccccc3)CO
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3ccccc3)CO
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