3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloranyl-pyrimidin-2-yl]sulfanylmethyl]-N-cyclopropyl-benzamide

Systemtic Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloranyl-pyrimidin-2-yl]sulfanylmethyl]-N-cyclopropyl-benzamide Openeye Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-pyrimidin-2-yl]sulfanylmethyl]-N-cyclopropyl-benzamide CAS Name: 3-[[[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-chloro-2-pyrimidinyl]thio]methyl]-N-cyclopropylbenzamide IUPAC Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylbenzamide Traditional Name: 3-[[[4-chloro-6-(4-piperonylpiperazino)pyrimidin-2-yl]thio]methyl]-N-cyclopropyl-benzamide Formula: C27H28ClN5O3S MolecularWeight: 538.06092

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC1NC(=O)C2=CC(=CC=C2)CSC3=NC(=CC(=N3)Cl)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

C1CC1NC(=O)C2=CC(=CC=C2)CSC3=NC(=CC(=N3)Cl)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C27H28ClN5O3S/c28-24-14-25(33-10-8-32(9-11-33)15-18-4-7-22-23(13-18)36-17-35-22)31-27(30-24)37-16-19-2-1-3-20(12-19)26(34)29-21-5-6-21/h1-4,7,12-14,21H,5-6,8-11,15-17H2,(H,29,34)