1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanyl-ethanone

Systemtic Name: 1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanyl-ethanone Openeye Name: 1-[4-(4-pyridylmethyl)-1,4-diazepan-1-yl]-2-[4-(2-thienyl)pyrimidin-2-yl]sulfanyl-ethanone CAS Name: 1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-2-[(4-thiophen-2-yl-2-pyrimidinyl)thio]ethanone IUPAC Name: 1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone Traditional Name: 1-[4-(4-pyridylmethyl)-1,4-diazepan-1-yl]-2-[[4-(2-thienyl)pyrimidin-2-yl]thio]ethanone Formula: C21H23N5OS2 MolecularWeight: 425.57022

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CSC2=NC=CC(=N2)C3=CC=CS3)CC4=CC=NC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=O)CSC2=NC=CC(=N2)C3=CC=CS3)CC4=CC=NC=C4

InChI

InChI=1S/C21H23N5OS2/c27-20(16-29-21-23-9-6-18(24-21)19-3-1-14-28-19)26-11-2-10-25(12-13-26)15-17-4-7-22-8-5-17/h1,3-9,14H,2,10-13,15-16H2