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

Systemtic Name: 5-[4-[2-(3-fluoranylphenoxy)ethyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-yl-pentanenitrile Openeye Name: 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-(5-isocyano-2-thienyl)-2-isopropyl-pentanenitrile CAS Name: 5-[4-[2-(3-fluorophenoxy)ethyl]-1-piperazinyl]-2-(5-isocyano-2-thiophenyl)-2-propan-2-ylpentanenitrile IUPAC Name: 5-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-(5-isocyanothiophen-2-yl)-2-propan-2-ylpentanenitrile Traditional Name: 5-[4-[2-(3-fluorophenoxy)ethyl]piperazino]-2-(5-isocyano-2-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=CC=C(S3)[N+]#[C-]

Isomeric SMILES

CC(C)C(CCCN1CCN(CC1)CCOC2=CC(=CC=C2)F)(C#N)C3=CC=C(S3)[N+]#[C-]

InChI

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