N-[3-[4-(azepan-1-yl)but-2-ynyl]-5-propyl-1,3,4-thiadiazol-2-ylidene]benzamide

Systemtic Name: N-[3-[4-(azepan-1-yl)but-2-ynyl]-5-propyl-1,3,4-thiadiazol-2-ylidene]benzamide Openeye Name: N-[3-[4-(azepan-1-yl)but-2-ynyl]-5-propyl-1,3,4-thiadiazol-2-ylidene]benzamide CAS Name: N-[3-[4-(1-azepanyl)but-2-ynyl]-5-propyl-1,3,4-thiadiazol-2-ylidene]benzamide IUPAC Name: N-[3-[4-(azepan-1-yl)but-2-ynyl]-5-propyl-1,3,4-thiadiazol-2-ylidene]benzamide Traditional Name: N-[3-[4-(azepan-1-yl)but-2-ynyl]-5-propyl-1,3,4-thiadiazol-2-ylidene]benzamide Formula: C22H28N4OS MolecularWeight: 396.54892

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=NC(=O)C2=CC=CC=C2)S1)CC#CCN3CCCCCC3

Isomeric SMILES

CCCC1=NN(C(=NC(=O)C2=CC=CC=C2)S1)CC#CCN3CCCCCC3

InChI

InChI=1S/C22H28N4OS/c1-2-12-20-24-26(18-11-10-17-25-15-8-3-4-9-16-25)22(28-20)23-21(27)19-13-6-5-7-14-19/h5-7,13-14H,2-4,8-9,12,15-18H2,1H3