MolDB5R demo: compound details

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2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide (1042956)

CID 1199933

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 710

pubchem_cactvs_hbond_acceptor 5

pubchem_cactvs_hbond_donor 1

pubchem_cactvs_rotatable_bond 10

pubchem_cactvs_subskeys AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB/AAAHgQYAAAADAjF3wS/0ZfMEAiuAzd3dACS8Kt3Crgd2LW4ZNiIaOLg2bGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

pubchem_iupac_openeye_name 2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(2-pyridyl)ethyl]thiazole-4-carboxamide

pubchem_iupac_cas_name 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-[2-(2-pyridyl)ethyl]-4-thiazolecarboxamide

pubchem_iupac_systematic_name 2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-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-(2-pyridyl)ethyl]thiazole-4-carboxamide

pubchem_nist_inchi InChI=1S/C28H26N6OS2/c1-20-9-5-6-13-24(20)34-25(17-21-10-3-2-4-11-21)32-33-28(34)37-19-26-31-23(18-36-26)27(35)30-16-14-22-12-7-8-15-29-22/h2-13,15,18H,14,16-17,19H2,1H3,(H,30,35)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 526.160951

pubchem_molecular_formula C₂₈H₂₆N₆OS₂

pubchem_molecular_weight 526.67564

pubchem_openeye_can_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCC4=CC=CC=N4)CC5=CC=CC=C5

pubchem_openeye_iso_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCC4=CC=CC=N4)CC5=CC=CC=C5

pubchem_cactvs_tpsa 85.6

pubchem_monoisotopic_weight 526.160951

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 4

pubchem_bondannotations
11 13 8 11 16 8 13 17 8 15 20 8 15 21 8 16 19 8 17 22 8 19 22 8 2 26 8 2 33 8 20 27 8 21 28 8 27 30 8 28 30 8 29 34 8 31 33 8 34 35 8 35 37 8 36 37 8 4 10 8 4 14 8 5 10 8 5 6 8 6 14 8 8 26 8 8 31 8 9 29

CID	1199933
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	710
pubchem_cactvs_hbond_acceptor	5
pubchem_cactvs_hbond_donor	1
pubchem_cactvs_rotatable_bond	10
pubchem_cactvs_subskeys	AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB/AAAHgQYAAAADAjF3wS/0ZfMEAiuAzd3dACS8Kt3Crgd2LW4ZNiIaOLg2bGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(2-pyridyl)ethyl]thiazole-4-carboxamide
pubchem_iupac_cas_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-[2-(2-pyridyl)ethyl]-4-thiazolecarboxamide
pubchem_iupac_systematic_name	2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridin-2-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-(2-pyridyl)ethyl]thiazole-4-carboxamide
pubchem_nist_inchi	InChI=1S/C28H26N6OS2/c1-20-9-5-6-13-24(20)34-25(17-21-10-3-2-4-11-21)32-33-28(34)37-19-26-31-23(18-36-26)27(35)30-16-14-22-12-7-8-15-29-22/h2-13,15,18H,14,16-17,19H2,1H3,(H,30,35)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	526.160951
pubchem_molecular_formula	C₂₈H₂₆N₆OS₂
pubchem_molecular_weight	526.67564
pubchem_openeye_can_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCC4=CC=CC=N4)CC5=CC=CC=C5
pubchem_openeye_iso_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCC4=CC=CC=N4)CC5=CC=CC=C5
pubchem_cactvs_tpsa	85.6
pubchem_monoisotopic_weight	526.160951
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	4
pubchem_bondannotations	11 13 8 11 16 8 13 17 8 15 20 8 15 21 8 16 19 8 17 22 8 19 22 8 2 26 8 2 33 8 20 27 8 21 28 8 27 30 8 28 30 8 29 34 8 31 33 8 34 35 8 35 37 8 36 37 8 4 10 8 4 14 8 5 10 8 5 6 8 6 14 8 8 26 8 8 31 8 9 29