5-[4-[2-(3-fluoranylphenoxy)ethyl]piperazin-1-yl]-2-(5-isocyanothiophen-3-yl)-2-propan-2-yl-pentanenitrile

Systemtic Name: 5-[4-[2-(3-fluoranylphenoxy)ethyl]piperazin-1-yl]-2-(5-isocyanothiophen-3-yl)-2-propan-2-yl-pentanenitrile Openeye Name: 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-(5-isocyano-3-thienyl)-2-isopropyl-pentanenitrile CAS Name: 5-[4-[2-(3-fluorophenoxy)ethyl]-1-piperazinyl]-2-(5-isocyano-3-thiophenyl)-2-propan-2-ylpentanenitrile IUPAC Name: 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-(5-isocyanothiophen-3-yl)-2-propan-2-ylpentanenitrile Traditional Name: 5-[4-[2-(3-fluorophenoxy)ethyl]piperazino]-2-(5-isocyano-3-thienyl)-2-isopropyl-valeronitrile Formula: C25H31FN4OS MolecularWeight: 454.603243

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CCCN1CCN(CC1)CCOC2=CC(=CC=C2)F)(C#N)C3=CSC(=C3)[N+]#[C-]

Isomeric SMILES

CC(C)C(CCCN1CCN(CC1)CCOC2=CC(=CC=C2)F)(C#N)C3=CSC(=C3)[N+]#[C-]

InChI

InChI=1S/C25H31FN4OS/c1-20(2)25(19-27,21-16-24(28-3)32-18-21)8-5-9-29-10-12-30(13-11-29)14-15-31-23-7-4-6-22(26)17-23/h4,6-7,16-18,20H,5,8-15H2,1-2H3