| CID | 1199938 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 805 |
| pubchem_cactvs_hbond_acceptor | 6 |
| pubchem_cactvs_hbond_donor | 1 |
| pubchem_cactvs_rotatable_bond | 9 |
| pubchem_cactvs_subskeys | AAADceB7sABgAAAAAAAAAAAAAAAAAWLEgAAwYMAAAAAAAEgB9AAAHgQYAAAADAzF3wez35fMFAiuAydydACS+KtnKrgdiJW+7MidbiLkubu0MCpkzhPu6Kew0JIOIAABAAACQABAAAIAAASAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazole-4-carboxamide |
| pubchem_iupac_cas_name | N-(1,3-benzodioxol-5-ylmethyl)-2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolecarboxamide |
| pubchem_iupac_systematic_name | N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide |
| pubchem_iupac_traditional_name | 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-piperonyl-thiazole-4-carboxamide |
| pubchem_nist_inchi | InChI=1S/C29H25N5O3S2/c1-19-7-5-6-10-23(19)34-26(14-20-8-3-2-4-9-20)32-33-29(34)39-17-27-31-22(16-38-27)28(35)30-15-21-11-12-24-25(13-21)37-18-36-24/h2-13,16H,14-15,17-18H2,1H3,(H,30,35) |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 555.139881 |
| pubchem_molecular_formula | C29H25N5O3S2 |
| pubchem_molecular_weight | 555.6705 |
| pubchem_openeye_can_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC4=CC5=C(C=C4)OCO5)CC6=CC=CC=C6 |
| pubchem_openeye_iso_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC4=CC5=C(C=C4)OCO5)CC6=CC=CC=C6 |
| pubchem_cactvs_tpsa | 91.2 |
| pubchem_monoisotopic_weight | 555.139881 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 39 |
| 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 | 10 32 8
10 36 8
12 14 8
12 17 8
14 19 8
16 26 8
16 27 8
17 25 8
18 24 8
18 28 8
19 29 8
2 32 8
2 39 8
21 23 8
21 24 8
23 31 8
25 29 8
26 34 8
27 35 8
28 31 8
34 38 8
35 38 8
36 39 8
6 11 8
6 15 8
7 11 8
|
