46907754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 9 9 10 10 10 11 11 11 12 12 13 13 16 16 17 18 18 19 19 20 20 21 21 22 22 23 15 17 12 13 15 7 14 8 14 15 16 8 34 10 11 14 24 12 25 26 13 27 28 29 30 31 32 17 18 33 19 20 21 35 22 36 23 37 23 38 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 5.7172 2.057 2.866 2.057 3.675 3.675 2.366 3.366 2.866 2 3.732 2 3.732 2.866 2.866 3.366 2.366 3.9538 4.9483 3.5471 5.5361 4.1349 5.1294 3.403 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.0016 2.0016 5.2005 2.9305 6.1527 3.8827 -5.4077 -1.2206 0.3672 3.955 3.955 -1.2206 4.9061 4.9061 2.3672 1.8672 1.8672 0.8672 0.8672 3.3672 -0.6328 -2.1716 -2.1716 -2.9806 -2.8761 -3.8942 -3.6851 -4.7032 -4.5986 2.6772 2.4498 1.7596 1.7596 2.4498 0.9749 0.2846 0.2846 0.9749 -2.6732 5.4077 -2.3097 -3.959 -3.6203 -5.2696 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 6 7 16 18 18 19 20 21 22 15 17 7 14 8 14 15 16 8 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 386 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0738000401000000000000000000000000162C000003C400000000000000001F000001C0458000001AD08C55F04B191970A1008A6032662640082F0AB610A3C1DA8343824B88820A2A09911842008688002888A371080800E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)-1-piperidyl]thiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)-1-piperidinyl]thiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-bromophenyl)-2-[4-(2<I>H</I>-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-bromophenyl)-2-[4-(2H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]-1,3-thiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)piperidino]thiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H15BrN6S/c16-12-3-1-10(2-4-12)13-9-23-15(17-13)22-7-5-11(6-8-22)14-18-20-21-19-14/h1-4,9,11H,5-8H2,(H,18,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WEDXCRBPCLDIAQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.02623 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H15BrN6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=NNN=N2)C3=NC(=CS3)C4=CC=C(C=C4)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=NNN=N2)C3=NC(=CS3)C4=CC=C(C=C4)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.02623 23 0 0 0 0 0 0 0 1 -1