51359915 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 16 8 8 7 7 7 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 2 3 4 11 9 10 7 15 16 14 17 18 9 11 24 12 13 14 25 26 27 19 20 28 29 30 13 31 32 33 34 35 36 17 37 38 18 39 40 45 46 47 48 21 41 42 22 43 44 23 49 50 23 51 52 53 54 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 9 11 24 3 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 3.366 2.415 3.366 4.366 3.866 3.866 3.866 3 4.675 4.9538 3.057 2.5 2 3.866 4.732 3 4.732 3 4.5471 5.9483 5.1349 6.5361 6.1294 3.3136 3.4384 5.2414 4.985 5.206 2.747 2.4906 2.975 2.025 1.4174 1.8923 4.4766 4.0781 4.9441 5.3426 2.3894 2.788 4.0331 4.1164 6.5056 5.7774 5.3426 4.9441 2.788 2.3894 4.5776 5.3058 7.0501 6.9668 6.0861 6.731 -2.1866 -2.4957 -3.1866 -2.1866 0.3522 2.3522 -0.6478 3.8522 -1.2356 -2.9957 -1.2356 4.7182 3.8522 3.3522 0.8522 0.8522 1.8522 1.8522 -3.9092 -2.8911 -4.7182 -3.7002 -4.6137 -0.3663 4.2906 -1.4878 -0.6987 -2.4293 -0.6987 -1.4878 5.1168 5.1168 4.0642 3.2416 3.2445 3.9348 0.2696 0.9599 0.9599 0.2696 -3.5625 -4.3552 -2.6193 -2.2952 1.7445 2.4348 2.4348 1.7445 -4.99 -5.3142 -4.0468 -3.2542 -5.2322 -4.7637 3 7 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000018000001600000003C4000000000000000000000001C04004000000D28C540048000030000020000000000704000000000000000000800000040020080001400000000008000011000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-4-[4-(cyclopropylmethyl)-1-piperazinyl]-1,2-thiazolidine 1,1-dioxide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-4-[4-(cyclopropylmethyl)piperazino]-1,2-thiazolidine 1,1-dioxide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H31N3O2S/c21-23(22)14-17(13-20(23)16-4-2-1-3-5-16)19-10-8-18(9-11-19)12-15-6-7-15/h15-17H,1-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DGWNPSBCVPQZGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.21369841 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H31N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)N2CC(CS2(=O)=O)N3CCN(CC3)CC4CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)N2CC(CS2(=O)=O)N3CCN(CC3)CC4CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.21369841 23 1 0 1 0 0 0 0 1 -1