Structural Complex
Chemical ID: A1CRM
IUPAC Name: (3S)-3-{2-oxo-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-3(2H)-yl}piperidine-2,6-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@H](n2c(=O)oc3ccc(Cc4nc(-c5ccccc5)no4)cc32)C(=O)N1
InChI: InChI=1S/C21H16N4O5/c26-17-9-7-14(20(27)22-17)25-15-10-12(6-8-16(15)29-21(25)28)11-18-23-19(24-30-18)13-4-2-1-3-5-13/h1-6,8,10,14H,7,9,11H2,(H,22,26,27)/t14-/m0/s1
InChI Key: XGNIJIQFXVUHJG-AWEZNQCLSA-N
Physiochemical Descriptor:
Formula: C21 H16 N4 O5
Molecular weight: 404.376
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 30
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3S)-3-{2-oxo-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-3(2H)-yl}piperidine-2,6-dione
OpenEye OEToolkits 3.1.0.0 (3~{S})-3-[2-oxidanylidene-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC(=O)CCC1N1C(=O)Oc2ccc(cc21)Cc1nc(no1)c1ccccc1
InChI InChI 1.06 InChI=1S/C21H16N4O5/c26-17-9-7-14(20(27)22-17)25-15-10-12(6-8-16(15)29-21(25)28)11-18-23-19(24-30-18)13-4-2-1-3-5-13/h1-6,8,10,14H,7,9,11H2,(H,22,26,27)/t14-/m0/s1
InChIKey InChI 1.06 XGNIJIQFXVUHJG-AWEZNQCLSA-N
SMILES_CANONICAL CACTVS 3.385 O=C1CC[C@H](N2C(=O)Oc3ccc(Cc4onc(n4)c5ccccc5)cc23)C(=O)N1
SMILES CACTVS 3.385 O=C1CC[CH](N2C(=O)Oc3ccc(Cc4onc(n4)c5ccccc5)cc23)C(=O)N1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)c2nc(on2)Cc3ccc4c(c3)N(C(=O)O4)[C@H]5CCC(=O)NC5=O
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)c2nc(on2)Cc3ccc4c(c3)N(C(=O)O4)C5CCC(=O)NC5=O
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