Structural Complex
Chemical ID: A1CZN
IUPAC Name: 3-benzamidopyrazine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cnccn1)c1ccccc1
InChI: InChI=1S/C11H9N3O/c15-11(9-4-2-1-3-5-9)14-10-8-12-6-7-13-10/h1-8H,(H,13,14,15)
InChI Key: NGSNKNGDGXSICN-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C12 H10 N4 O2
Molecular weight: 242.233
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 3
Heavy Atoms: 18
Systematic name
Program Version Descriptor
ACDLabs 14.52 3-benzamidopyrazine-2-carboxamide
OpenEye OEToolkits 3.1.0.0 3-benzamidopyrazine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(Nc1nccnc1C(N)=O)c1ccccc1
InChI InChI 1.06 InChI=1S/C12H10N4O2/c13-10(17)9-11(15-7-6-14-9)16-12(18)8-4-2-1-3-5-8/h1-7H,(H2,13,17)(H,15,16,18)
InChIKey InChI 1.06 JFQZSYOUANWPMY-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 NC(=O)c1nccnc1NC(=O)c2ccccc2
SMILES CACTVS 3.385 NC(=O)c1nccnc1NC(=O)c2ccccc2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)C(=O)Nc2c(nccn2)C(=O)N
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)C(=O)Nc2c(nccn2)C(=O)N
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