MolDB5R demo: compound details

MolDB5R demo: details for selected entry

2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (1042951)

CID 1199926

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 708

pubchem_cactvs_hbond_acceptor 6

pubchem_cactvs_hbond_donor 1

pubchem_cactvs_rotatable_bond 10

pubchem_cactvs_subskeys AAADceB7sABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQYAAAADAjl3waz0ZfMFAiuAydydACS8KtnCrgdiJW4ZMiKaCLgmbGXIAhgngL4yKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

pubchem_nist_inchi InChI=1S/C27H30N6O2S2/c1-20-7-5-6-10-23(20)33-24(17-21-8-3-2-4-9-21)30-31-27(33)37-19-25-29-22(18-36-25)26(34)28-11-12-32-13-15-35-16-14-32/h2-10,18H,11-17,19H2,1H3,(H,28,34)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 534.187166

pubchem_molecular_formula C₂₇H₃₀N₆O₂S₂

pubchem_molecular_weight 534.6961

pubchem_openeye_can_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCN4CCOCC4)CC5=CC=CC=C5

pubchem_openeye_iso_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCN4CCOCC4)CC5=CC=CC=C5

pubchem_cactvs_tpsa 85.2

pubchem_monoisotopic_weight 534.187166

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 2

pubchem_bondannotations
10 23 8 10 28 8 19 22 8 19 25 8 2 28 8 2 31 8 22 27 8 23 31 8 24 32 8 24 33 8 25 30 8 27 34 8 30 34 8 32 35 8 33 36 8 35 37 8 36 37 8 7 18 8 7 21 8 8 18 8 8 9 8 9 21 8

CID	1199926
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	708
pubchem_cactvs_hbond_acceptor	6
pubchem_cactvs_hbond_donor	1
pubchem_cactvs_rotatable_bond	10
pubchem_cactvs_subskeys	AAADceB7sABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQYAAAADAjl3waz0ZfMFAiuAydydACS8KtnCrgdiJW4ZMiKaCLgmbGXIAhgngL4yKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholinoethyl)thiazole-4-carboxamide
pubchem_iupac_cas_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-(2-morpholinoethyl)-4-thiazolecarboxamide
pubchem_iupac_systematic_name	2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-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-morpholinoethyl)thiazole-4-carboxamide
pubchem_nist_inchi	InChI=1S/C27H30N6O2S2/c1-20-7-5-6-10-23(20)33-24(17-21-8-3-2-4-9-21)30-31-27(33)37-19-25-29-22(18-36-25)26(34)28-11-12-32-13-15-35-16-14-32/h2-10,18H,11-17,19H2,1H3,(H,28,34)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	534.187166
pubchem_molecular_formula	C₂₇H₃₀N₆O₂S₂
pubchem_molecular_weight	534.6961
pubchem_openeye_can_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCN4CCOCC4)CC5=CC=CC=C5
pubchem_openeye_iso_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCN4CCOCC4)CC5=CC=CC=C5
pubchem_cactvs_tpsa	85.2
pubchem_monoisotopic_weight	534.187166
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	2
pubchem_bondannotations	10 23 8 10 28 8 19 22 8 19 25 8 2 28 8 2 31 8 22 27 8 23 31 8 24 32 8 24 33 8 25 30 8 27 34 8 30 34 8 32 35 8 33 36 8 35 37 8 36 37 8 7 18 8 7 21 8 8 18 8 8 9 8 9 21 8