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]-(4-methylpiperidin-1-yl)methanone (1042953)

CID 1199928

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 685

pubchem_cactvs_hbond_acceptor 4

pubchem_cactvs_hbond_donor 0

pubchem_cactvs_rotatable_bond 7

pubchem_cactvs_subskeys AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADQjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

pubchem_nist_inchi InChI=1S/C27H29N5OS2/c1-19-12-14-31(15-13-19)26(33)22-17-34-25(28-22)18-35-27-30-29-24(16-21-9-4-3-5-10-21)32(27)23-11-7-6-8-20(23)2/h3-11,17,19H,12-16,18H2,1-2H3

pubchem_cactvs_xlogp 0

pubchem_exact_mass 503.181352

pubchem_molecular_formula C₂₇H₂₉N₅OS₂

pubchem_molecular_weight 503.68206

pubchem_openeye_can_smiles CC1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5

pubchem_openeye_iso_smiles CC1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5

pubchem_cactvs_tpsa 63.9

pubchem_monoisotopic_weight 503.181352

pubchem_total_charge 0

pubchem_heavy_atom_count 35

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 17 8 1 18 8 16 17 8 21 24 8 21 26 8 24 27 8 25 30 8 25 31 8 26 29 8 27 32 8 29 32 8 30 33 8 31 34 8 33 35 8 34 35 8 5 16 8 5 18 8 6 20 8 6 23 8 7 20 8 7 8 8 8 23 8

CID	1199928
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	685
pubchem_cactvs_hbond_acceptor	4
pubchem_cactvs_hbond_donor	0
pubchem_cactvs_rotatable_bond	7
pubchem_cactvs_subskeys	AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADQjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	[2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-(4-methyl-1-piperidyl)methanone
pubchem_iupac_cas_name	[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-(4-methyl-1-piperidinyl)methanone
pubchem_iupac_systematic_name	[2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
pubchem_iupac_traditional_name	[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-(4-methylpiperidino)methanone
pubchem_nist_inchi	InChI=1S/C27H29N5OS2/c1-19-12-14-31(15-13-19)26(33)22-17-34-25(28-22)18-35-27-30-29-24(16-21-9-4-3-5-10-21)32(27)23-11-7-6-8-20(23)2/h3-11,17,19H,12-16,18H2,1-2H3
pubchem_cactvs_xlogp	0
pubchem_exact_mass	503.181352
pubchem_molecular_formula	C₂₇H₂₉N₅OS₂
pubchem_molecular_weight	503.68206
pubchem_openeye_can_smiles	CC1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5
pubchem_openeye_iso_smiles	CC1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5
pubchem_cactvs_tpsa	63.9
pubchem_monoisotopic_weight	503.181352
pubchem_total_charge	0
pubchem_heavy_atom_count	35
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 17 8 1 18 8 16 17 8 21 24 8 21 26 8 24 27 8 25 30 8 25 31 8 26 29 8 27 32 8 29 32 8 30 33 8 31 34 8 33 35 8 34 35 8 5 16 8 5 18 8 6 20 8 6 23 8 7 20 8 7 8 8 8 23 8