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-ethylpiperazin-1-yl)methanone (1042952)

CID 1199927

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 702

pubchem_cactvs_hbond_acceptor 5

pubchem_cactvs_hbond_donor 0

pubchem_cactvs_rotatable_bond 8

pubchem_cactvs_subskeys AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADAjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

pubchem_nist_inchi InChI=1S/C27H30N6OS2/c1-3-31-13-15-32(16-14-31)26(34)22-18-35-25(28-22)19-36-27-30-29-24(17-21-10-5-4-6-11-21)33(27)23-12-8-7-9-20(23)2/h4-12,18H,3,13-17,19H2,1-2H3

pubchem_cactvs_xlogp 0

pubchem_exact_mass 518.192251

pubchem_molecular_formula C₂₇H₃₀N₆OS₂

pubchem_molecular_weight 518.6967

pubchem_openeye_can_smiles CCN1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5

pubchem_openeye_iso_smiles CCN1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5

pubchem_cactvs_tpsa 67.2

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 1

pubchem_bondannotations
1 18 8 1 19 8 17 18 8 22 25 8 22 27 8 25 28 8 26 31 8 26 32 8 27 30 8 28 33 8 30 33 8 31 34 8 32 35 8 34 36 8 35 36 8 6 17 8 6 19 8 7 20 8 7 24 8 8 20 8 8 9 8 9 24 8

CID	1199927
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	702
pubchem_cactvs_hbond_acceptor	5
pubchem_cactvs_hbond_donor	0
pubchem_cactvs_rotatable_bond	8
pubchem_cactvs_subskeys	AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADAjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	[2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
pubchem_iupac_cas_name	[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-(4-ethyl-1-piperazinyl)methanone
pubchem_iupac_systematic_name	(4-ethylpiperazin-1-yl)-[2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
pubchem_iupac_traditional_name	[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-(4-ethylpiperazino)methanone
pubchem_nist_inchi	InChI=1S/C27H30N6OS2/c1-3-31-13-15-32(16-14-31)26(34)22-18-35-25(28-22)19-36-27-30-29-24(17-21-10-5-4-6-11-21)33(27)23-12-8-7-9-20(23)2/h4-12,18H,3,13-17,19H2,1-2H3
pubchem_cactvs_xlogp	0
pubchem_exact_mass	518.192251
pubchem_molecular_formula	C₂₇H₃₀N₆OS₂
pubchem_molecular_weight	518.6967
pubchem_openeye_can_smiles	CCN1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5
pubchem_openeye_iso_smiles	CCN1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5
pubchem_cactvs_tpsa	67.2
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	1
pubchem_bondannotations	1 18 8 1 19 8 17 18 8 22 25 8 22 27 8 25 28 8 26 31 8 26 32 8 27 30 8 28 33 8 30 33 8 31 34 8 32 35 8 34 36 8 35 36 8 6 17 8 6 19 8 7 20 8 7 24 8 8 20 8 8 9 8 9 24 8