2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanyl-1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

Systemtic Name: 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanyl-1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanone Openeye Name: 2-[4-(2-pyridyl)pyrimidin-2-yl]sulfanyl-1-[4-(3-thienylmethyl)-1,4-diazepan-1-yl]ethanone CAS Name: 2-[[4-(2-pyridinyl)-2-pyrimidinyl]thio]-1-[4-(3-thiophenylmethyl)-1,4-diazepan-1-yl]ethanone IUPAC Name: 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanyl-1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanone Traditional Name: 2-[[4-(2-pyridyl)pyrimidin-2-yl]thio]-1-[4-(3-thenyl)-1,4-diazepan-1-yl]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=CC=N3)CC4=CSC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=O)CSC2=NC=CC(=N2)C3=CC=CC=N3)CC4=CSC=C4

InChI

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