N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

Systemtic Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide Openeye Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide CAS Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide Traditional Name: N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]propionamide Formula: C21H27N6OS+ MolecularWeight: 411.54368

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(CC1)SC(=C2C#N)NC(=O)CC[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

C1CCC2=C(CC1)SC(=C2C#N)NC(=O)CC[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C21H26N6OS/c22-15-17-16-5-2-1-3-6-18(16)29-20(17)25-19(28)7-10-26-11-13-27(14-12-26)21-23-8-4-9-24-21/h4,8-9H,1-3,5-7,10-14H2,(H,25,28)/p+1