MolDB5R demo: compound details

MolDB5R demo: details for selected entry

[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone (1042943)

CID 1199918

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 657

pubchem_cactvs_hbond_acceptor 4

pubchem_cactvs_hbond_donor 0

pubchem_cactvs_rotatable_bond 7

pubchem_cactvs_subskeys AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADAjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

pubchem_iupac_openeye_name [2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-(1-piperidyl)methanone

pubchem_iupac_cas_name [2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-(1-piperidyl)methanone

pubchem_iupac_systematic_name [2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-yl-methanone

pubchem_iupac_traditional_name [2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-piperidino-methanone

pubchem_nist_inchi InChI=1S/C26H27N5OS2/c1-19-10-6-7-13-22(19)31-23(16-20-11-4-2-5-12-20)28-29-26(31)34-18-24-27-21(17-33-24)25(32)30-14-8-3-9-15-30/h2,4-7,10-13,17H,3,8-9,14-16,18H2,1H3

pubchem_cactvs_xlogp 0

pubchem_exact_mass 489.165702

pubchem_molecular_formula C₂₆H₂₇N₅OS₂

pubchem_molecular_weight 489.65548

pubchem_openeye_can_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCCCC4)CC5=CC=CC=C5

pubchem_openeye_iso_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCCCC4)CC5=CC=CC=C5

pubchem_cactvs_tpsa 63.9

pubchem_monoisotopic_weight 489.165702

pubchem_total_charge 0

pubchem_heavy_atom_count 34

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 1

pubchem_bondannotations
1 16 8 1 17 8 15 16 8 19 23 8 19 25 8 23 26 8 24 29 8 24 30 8 25 28 8 26 31 8 28 31 8 29 32 8 30 33 8 32 34 8 33 34 8 5 18 8 5 22 8 6 15 8 6 17 8 7 18 8 7 8 8 8 22 8

CID	1199918
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	657
pubchem_cactvs_hbond_acceptor	4
pubchem_cactvs_hbond_donor	0
pubchem_cactvs_rotatable_bond	7
pubchem_cactvs_subskeys	AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADAjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	[2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-(1-piperidyl)methanone
pubchem_iupac_cas_name	[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-(1-piperidyl)methanone
pubchem_iupac_systematic_name	[2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-yl-methanone
pubchem_iupac_traditional_name	[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-piperidino-methanone
pubchem_nist_inchi	InChI=1S/C26H27N5OS2/c1-19-10-6-7-13-22(19)31-23(16-20-11-4-2-5-12-20)28-29-26(31)34-18-24-27-21(17-33-24)25(32)30-14-8-3-9-15-30/h2,4-7,10-13,17H,3,8-9,14-16,18H2,1H3
pubchem_cactvs_xlogp	0
pubchem_exact_mass	489.165702
pubchem_molecular_formula	C₂₆H₂₇N₅OS₂
pubchem_molecular_weight	489.65548
pubchem_openeye_can_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCCCC4)CC5=CC=CC=C5
pubchem_openeye_iso_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCCCC4)CC5=CC=CC=C5
pubchem_cactvs_tpsa	63.9
pubchem_monoisotopic_weight	489.165702
pubchem_total_charge	0
pubchem_heavy_atom_count	34
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	1
pubchem_bondannotations	1 16 8 1 17 8 15 16 8 19 23 8 19 25 8 23 26 8 24 29 8 24 30 8 25 28 8 26 31 8 28 31 8 29 32 8 30 33 8 32 34 8 33 34 8 5 18 8 5 22 8 6 15 8 6 17 8 7 18 8 7 8 8 8 22 8