3-pyrazin-2-yl-N-[2-[(2S)-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]propanamide

Systemtic Name: 3-pyrazin-2-yl-N-[2-[(2S)-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]propanamide Openeye Name: 3-pyrazin-2-yl-N-[2-[(2S)-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]propanamide CAS Name: 3-(2-pyrazinyl)-N-[2-[(2S)-2-(3-thiophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]propanamide IUPAC Name: 3-pyrazin-2-yl-N-[2-[(2S)-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]propanamide Traditional Name: 3-pyrazin-2-yl-N-[2-[(2S)-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethyl]propionamide Formula: C22H25N4O2S+ MolecularWeight: 409.5245

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Descriptors Computed from Structure

Canonical SMILES:

C1C(OC2=CC=CC=C2C[NH+]1CCNC(=O)CCC3=NC=CN=C3)C4=CSC=C4

Isomeric SMILES

C1[C@@H](OC2=CC=CC=C2C[NH+]1CCNC(=O)CCC3=NC=CN=C3)C4=CSC=C4

InChI

InChI=1S/C22H24N4O2S/c27-22(6-5-19-13-23-8-9-24-19)25-10-11-26-14-17-3-1-2-4-20(17)28-21(15-26)18-7-12-29-16-18/h1-4,7-9,12-13,16,21H,5-6,10-11,14-15H2,(H,25,27)/p+1/t21-/m1/s1