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-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide (1042949)

CID 1199924

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 689

pubchem_cactvs_hbond_acceptor 5

pubchem_cactvs_hbond_donor 1

pubchem_cactvs_rotatable_bond 10

pubchem_cactvs_subskeys AAADceB7oABgAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAAAAAB9AAAHgQYAAAADAjF3wSz0ZfMEAiuAydydACS8KtnCrgdiJW4ZMiIaCLgmbGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

pubchem_nist_inchi InChI=1S/C27H30N6OS2/c1-20-9-5-6-12-23(20)33-24(17-21-10-3-2-4-11-21)30-31-27(33)36-19-25-29-22(18-35-25)26(34)28-13-16-32-14-7-8-15-32/h2-6,9-12,18H,7-8,13-17,19H2,1H3,(H,28,34)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 518.192251

pubchem_molecular_formula C₂₇H₃₀N₆OS₂

pubchem_molecular_weight 518.6967

pubchem_openeye_can_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCN4CCCC4)CC5=CC=CC=C5

pubchem_openeye_iso_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCN4CCCC4)CC5=CC=CC=C5

pubchem_cactvs_tpsa 75.9

pubchem_monoisotopic_weight 518.192251

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
17 24 8 19 22 8 19 27 8 2 24 8 2 25 8 22 28 8 23 31 8 23 32 8 27 30 8 28 33 8 30 33 8 31 34 8 32 35 8 34 36 8 35 36 8 6 18 8 6 21 8 7 17 8 7 25 8 8 18 8 8 9 8 9 21 8

CID	1199924
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	689
pubchem_cactvs_hbond_acceptor	5
pubchem_cactvs_hbond_donor	1
pubchem_cactvs_rotatable_bond	10
pubchem_cactvs_subskeys	AAADceB7oABgAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAAAAAB9AAAHgQYAAAADAjF3wSz0ZfMEAiuAydydACS8KtnCrgdiJW4ZMiIaCLgmbGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)thiazole-4-carboxamide
pubchem_iupac_cas_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-[2-(1-pyrrolidinyl)ethyl]-4-thiazolecarboxamide
pubchem_iupac_systematic_name	2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-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-pyrrolidinoethyl)thiazole-4-carboxamide
pubchem_nist_inchi	InChI=1S/C27H30N6OS2/c1-20-9-5-6-12-23(20)33-24(17-21-10-3-2-4-11-21)30-31-27(33)36-19-25-29-22(18-35-25)26(34)28-13-16-32-14-7-8-15-32/h2-6,9-12,18H,7-8,13-17,19H2,1H3,(H,28,34)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	518.192251
pubchem_molecular_formula	C₂₇H₃₀N₆OS₂
pubchem_molecular_weight	518.6967
pubchem_openeye_can_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCN4CCCC4)CC5=CC=CC=C5
pubchem_openeye_iso_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCCN4CCCC4)CC5=CC=CC=C5
pubchem_cactvs_tpsa	75.9
pubchem_monoisotopic_weight	518.192251
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	17 24 8 19 22 8 19 27 8 2 24 8 2 25 8 22 28 8 23 31 8 23 32 8 27 30 8 28 33 8 30 33 8 31 34 8 32 35 8 34 36 8 35 36 8 6 18 8 6 21 8 7 17 8 7 25 8 8 18 8 8 9 8 9 21 8