MolDB5R demo: compound details

MolDB5R demo: details for selected entry

2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (1042959)

CID 1199939

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 689

pubchem_cactvs_hbond_acceptor 5

pubchem_cactvs_hbond_donor 1

pubchem_cactvs_rotatable_bond 9

pubchem_cactvs_subskeys AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB/AAAHgQYAAAADAjF3wS/0ZfMEAiuAzd3dACS8Kt3Crgd2LW4ZNiIaGLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

pubchem_iupac_traditional_name 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-(4-pyridylmethyl)thiazole-4-carboxamide

pubchem_nist_inchi InChI=1S/C27H24N6OS2/c1-19-7-5-6-10-23(19)33-24(15-20-8-3-2-4-9-20)31-32-27(33)36-18-25-30-22(17-35-25)26(34)29-16-21-11-13-28-14-12-21/h2-14,17H,15-16,18H2,1H3,(H,29,34)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 512.145301

pubchem_molecular_formula C₂₇H₂₄N₆OS₂

pubchem_molecular_weight 512.64906

pubchem_openeye_can_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC4=CC=NC=C4)CC5=CC=CC=C5

pubchem_openeye_iso_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC4=CC=NC=C4)CC5=CC=CC=C5

pubchem_cactvs_tpsa 85.6

pubchem_monoisotopic_weight 512.145301

pubchem_total_charge 0

pubchem_heavy_atom_count 36

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
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 32 8 20 24 8 21 25 8 24 27 8 25 27 8 28 32 8 30 33 8 30 34 8 33 35 8 34 36 8 4 10 8 4 14 8 5 10 8 5 6 8 6 14 8 7 26 8 7 28 8 9 35

CID	1199939
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	689
pubchem_cactvs_hbond_acceptor	5
pubchem_cactvs_hbond_donor	1
pubchem_cactvs_rotatable_bond	9
pubchem_cactvs_subskeys	AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB/AAAHgQYAAAADAjF3wS/0ZfMEAiuAzd3dACS8Kt3Crgd2LW4ZNiIaGLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-pyridylmethyl)thiazole-4-carboxamide
pubchem_iupac_cas_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-(4-pyridylmethyl)-4-thiazolecarboxamide
pubchem_iupac_systematic_name	2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
pubchem_iupac_traditional_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-(4-pyridylmethyl)thiazole-4-carboxamide
pubchem_nist_inchi	InChI=1S/C27H24N6OS2/c1-19-7-5-6-10-23(19)33-24(15-20-8-3-2-4-9-20)31-32-27(33)36-18-25-30-22(17-35-25)26(34)29-16-21-11-13-28-14-12-21/h2-14,17H,15-16,18H2,1H3,(H,29,34)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	512.145301
pubchem_molecular_formula	C₂₇H₂₄N₆OS₂
pubchem_molecular_weight	512.64906
pubchem_openeye_can_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC4=CC=NC=C4)CC5=CC=CC=C5
pubchem_openeye_iso_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC4=CC=NC=C4)CC5=CC=CC=C5
pubchem_cactvs_tpsa	85.6
pubchem_monoisotopic_weight	512.145301
pubchem_total_charge	0
pubchem_heavy_atom_count	36
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	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 32 8 20 24 8 21 25 8 24 27 8 25 27 8 28 32 8 30 33 8 30 34 8 33 35 8 34 36 8 4 10 8 4 14 8 5 10 8 5 6 8 6 14 8 7 26 8 7 28 8 9 35