MolDB5R demo: compound details

MolDB5R demo: details for selected entry

ethyl 1-[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate (1042947)

CID 1199922

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 808

pubchem_cactvs_hbond_acceptor 6

pubchem_cactvs_hbond_donor 0

pubchem_cactvs_rotatable_bond 10

pubchem_cactvs_subskeys AAADceB7sABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADQjl3waz2ZcMFAiuAyfyfACS8KtnCrgdiBW4ZMiIaDLgmbGWIAhkjgLoyKc0gIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

pubchem_iupac_openeye_name ethyl 1-[2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazole-4-carbonyl]piperidine-4-carboxylate

pubchem_iupac_cas_name 1-[[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-oxomethyl]-4-piperidinecarboxylic acid ethyl ester

pubchem_iupac_systematic_name ethyl 1-[[2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]carbonyl]piperidine-4-carboxylate

pubchem_iupac_traditional_name 1-[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazole-4-carbonyl]isonipecot ethyl ester

pubchem_nist_inchi InChI=1S/C29H31N5O3S2/c1-3-37-28(36)22-13-15-33(16-14-22)27(35)23-18-38-26(30-23)19-39-29-32-31-25(17-21-10-5-4-6-11-21)34(29)24-12-8-7-9-20(24)2/h4-12,18,22H,3,13-17,19H2,1-2H3

pubchem_cactvs_xlogp 0

pubchem_exact_mass 561.186831

pubchem_molecular_formula C₂₉H₃₁N₅O₃S₂

pubchem_molecular_weight 561.71814

pubchem_openeye_can_smiles CCOC(=O)C1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5

pubchem_openeye_iso_smiles CCOC(=O)C1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5

pubchem_cactvs_tpsa 90.2

pubchem_monoisotopic_weight 561.186831

pubchem_total_charge 0

pubchem_heavy_atom_count 39

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 20 8 1 21 8 10 26 8 18 20 8 25 28 8 25 30 8 28 31 8 29 34 8 29 35 8 30 33 8 31 36 8 33 36 8 34 37 8 35 38 8 37 39 8 38 39 8 7 18 8 7 21 8 8 24 8 8 26 8 9 10 8 9 24 8

CID	1199922
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	808
pubchem_cactvs_hbond_acceptor	6
pubchem_cactvs_hbond_donor	0
pubchem_cactvs_rotatable_bond	10
pubchem_cactvs_subskeys	AAADceB7sABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADQjl3waz2ZcMFAiuAyfyfACS8KtnCrgdiBW4ZMiIaDLgmbGWIAhkjgLoyKc0gIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	ethyl 1-[2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazole-4-carbonyl]piperidine-4-carboxylate
pubchem_iupac_cas_name	1-[[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-oxomethyl]-4-piperidinecarboxylic acid ethyl ester
pubchem_iupac_systematic_name	ethyl 1-[[2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]carbonyl]piperidine-4-carboxylate
pubchem_iupac_traditional_name	1-[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazole-4-carbonyl]isonipecot ethyl ester
pubchem_nist_inchi	InChI=1S/C29H31N5O3S2/c1-3-37-28(36)22-13-15-33(16-14-22)27(35)23-18-38-26(30-23)19-39-29-32-31-25(17-21-10-5-4-6-11-21)34(29)24-12-8-7-9-20(24)2/h4-12,18,22H,3,13-17,19H2,1-2H3
pubchem_cactvs_xlogp	0
pubchem_exact_mass	561.186831
pubchem_molecular_formula	C₂₉H₃₁N₅O₃S₂
pubchem_molecular_weight	561.71814
pubchem_openeye_can_smiles	CCOC(=O)C1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5
pubchem_openeye_iso_smiles	CCOC(=O)C1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5
pubchem_cactvs_tpsa	90.2
pubchem_monoisotopic_weight	561.186831
pubchem_total_charge	0
pubchem_heavy_atom_count	39
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 20 8 1 21 8 10 26 8 18 20 8 25 28 8 25 30 8 28 31 8 29 34 8 29 35 8 30 33 8 31 36 8 33 36 8 34 37 8 35 38 8 37 39 8 38 39 8 7 18 8 7 21 8 8 24 8 8 26 8 9 10 8 9 24 8