441185 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 8 8 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 29 29 29 18 19 15 53 28 7 8 11 9 10 13 14 16 17 9 30 31 10 32 33 34 35 36 37 12 38 39 14 40 41 15 42 43 44 45 46 47 18 20 19 21 22 23 25 48 26 49 24 50 27 51 25 28 52 27 54 55 29 56 57 58 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 7.1962 2 10.7224 5.4641 3.732 7.1962 4.5981 5.4641 3.732 4.5981 6.3301 6.3301 2.866 7.1962 2.866 8.0622 6.3301 8.0622 6.3301 8.9561 5.4362 8.9561 5.4362 9.8622 9.8622 4.5301 4.5301 10.7263 11.5942 4.1996 4.9966 6.0747 5.6762 3.1215 3.52 4.9966 4.1996 6.9407 6.5422 5.7196 6.1181 2.2554 2.654 7.8067 7.4082 3.4766 3.0781 8.949 5.4434 8.949 5.4434 10.3979 2 3.9944 3.9944 11.9022 12.1324 11.2863 -3.7979 4.2021 -4.8221 1.2021 2.2021 -1.7979 0.7021 2.2021 1.2021 2.7021 0.7021 -0.2979 2.7021 -0.7979 3.7021 -2.2979 -2.2979 -3.2979 -3.2979 -1.7633 -1.7633 -3.8326 -3.8326 -3.3187 -2.2771 -2.2771 -3.3187 -3.8221 -3.3254 0.2271 0.2271 2.0944 2.7847 1.3097 0.6195 3.177 3.177 0.5944 1.2847 -0.1903 -0.8805 2.8097 2.1195 -0.9056 -0.2153 3.5944 4.2847 -1.1433 -1.1433 -4.4525 -4.4525 -1.965 4.8221 -1.965 -3.6308 -3.8636 -3.0175 -2.7873 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 17 18 19 20 21 22 23 24 26 18 20 19 21 22 23 25 26 24 27 25 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 540 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003C7881000000000000B14000001E04000800000C0CE1D80632C1830002088802A4524000820000250A1008881D0864C80A7072E0D591942108608000F8C9871889809E08000080000001001000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-3-phenothiazinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-[3-[4-(2-hydroxyethyl)piperazino]propyl]phenothiazin-3-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FVHDZPDLOWZOOV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.19804835 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H29N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3S2)CCCN4CCN(CC4)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3S2)CCCN4CCN(CC4)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.19804835 29 0 0 0 0 0 0 0 1 -1