20936505 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 16 8 8 8 7 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 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 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 25 25 26 26 27 27 28 29 30 30 30 2 3 5 13 8 24 9 10 11 12 16 16 26 29 11 31 32 12 33 34 35 36 37 38 14 17 15 18 20 21 39 23 19 40 22 41 22 24 42 43 44 45 46 47 48 25 49 27 28 50 28 51 29 52 53 30 54 55 56 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 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 4.5981 5.5981 3.5981 7.2437 4.5981 4.5981 5.4641 7.9128 5.4641 3.732 5.4641 3.732 4.5981 3.732 2.866 4.5981 5.4641 3.732 5.4641 2 2.866 4.5981 3.732 6.3301 3.732 5.4641 6.4347 4.5981 7.4128 7.8195 5.6762 6.0747 3.1215 3.52 6.0747 5.6762 3.52 3.1215 2.866 6.001 3.1951 1.69 1.4631 2.31 3.486 2.866 2.246 4.5981 3.1951 3.1951 6.001 5.9739 4.5981 7.2531 8.0717 8.3859 -0.442 -0.442 -0.442 -3.0353 0.558 2.558 4.058 -3.7784 1.058 1.058 2.058 2.058 -1.442 -1.942 -1.442 3.558 -1.942 -2.942 -2.942 -1.942 -0.442 -3.442 4.058 -3.442 5.058 5.058 -4.4365 5.558 -4.6444 -5.558 0.4754 1.1656 1.1656 0.4754 1.9503 2.6406 2.6406 1.9503 -2.062 -1.632 -3.252 -1.4051 -2.252 -2.479 -0.442 0.178 -0.442 -4.062 3.748 5.368 5.368 -4.8514 6.178 -5.8102 -6.1244 -5.3058 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 13 13 14 16 17 18 19 23 24 25 26 27 8 24 16 26 29 14 17 18 23 19 22 22 25 27 28 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001600000003C588000000000000001F000001E04044000000D0CC1DE043FB593181002A903B6776670C2803935222029D8393E6CDA8866FAC09D939431886EC01BC8C9E798C8F08EC0000080000400008000010000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[4-isopropyl-3-[4-(2-pyridyl)piperazin-1-yl]sulfonyl-phenyl]-3-methyl-isoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5-[4-propan-2-yl-3-[[4-(2-pyridinyl)-1-piperazinyl]sulfonyl]phenyl]isoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5-[4-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-1,2-oxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5-[4-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-1,2-oxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5-[4-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-phenyl]-1,2-oxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[4-isopropyl-3-[4-(2-pyridyl)piperazino]sulfonyl-phenyl]-3-methyl-isoxazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N4O3S/c1-16(2)19-8-7-18(20-14-17(3)24-29-20)15-21(19)30(27,28)26-12-10-25(11-13-26)22-6-4-5-9-23-22/h4-9,14-16H,10-13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XPSFDKNRXVAPLK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.17256188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NOC(=C1)C2=CC(=C(C=C2)C(C)C)S(=O)(=O)N3CCN(CC3)C4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NOC(=C1)C2=CC(=C(C=C2)C(C)C)S(=O)(=O)N3CCN(CC3)C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.17256188 30 0 0 0 0 0 0 0 1 -1