| CID | 1199925 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 704 |
| pubchem_cactvs_hbond_acceptor | 5 |
| pubchem_cactvs_hbond_donor | 1 |
| pubchem_cactvs_rotatable_bond | 10 |
| pubchem_cactvs_subskeys | AAADcfB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQYAAAADAjF3wSz0ZfMEAiuAydydACS8KtnCrgdiJW4ZMiIaCLgmbGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | 2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(1-piperidyl)ethyl]thiazole-4-carboxamide |
| pubchem_iupac_cas_name | 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-[2-(1-piperidyl)ethyl]-4-thiazolecarboxamide |
| pubchem_iupac_systematic_name | 2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide |
| pubchem_iupac_traditional_name | 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-(2-piperidinoethyl)thiazole-4-carboxamide |
| pubchem_nist_inchi | InChI=1S/C28H32N6OS2/c1-21-10-6-7-13-24(21)34-25(18-22-11-4-2-5-12-22)31-32-28(34)37-20-26-30-23(19-36-26)27(35)29-14-17-33-15-8-3-9-16-33/h2,4-7,10-13,19H,3,8-9,14-18,20H2,1H3,(H,29,35) |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 532.207901 |
| pubchem_molecular_formula | C28H32N6OS2 |
| pubchem_molecular_weight | 532.72328 |
| pubchem_openeye_can_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCN4CCCCC4)CC5=CC=CC=C5 |
| pubchem_openeye_iso_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCN4CCCCC4)CC5=CC=CC=C5 |
| pubchem_cactvs_tpsa | 75.9 |
| pubchem_monoisotopic_weight | 532.207901 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 37 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 0 |
| pubchem_bond_def_stereo_count | 0 |
| pubchem_bond_udef_stereo_count | 0 |
| pubchem_isotopic_atom_count | 0 |
| pubchem_component_count | 1 |
| pubchem_cactvs_tauto_count | 2 |
| pubchem_bondannotations | 18 24 8
2 24 8
2 26 8
20 23 8
20 28 8
23 29 8
25 32 8
25 33 8
28 31 8
29 34 8
31 34 8
32 35 8
33 36 8
35 37 8
36 37 8
6 19 8
6 22 8
7 18 8
7 26 8
8 19 8
8 9 8
9 22 8 |
