70702456 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 59 60 16 16 7 7 7 7 7 7 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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 16 16 16 17 17 17 18 18 18 19 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 28 28 28 19 21 13 24 10 21 40 9 22 41 14 23 46 20 21 15 24 24 56 57 10 11 29 13 30 12 31 32 15 33 34 15 16 17 35 18 36 37 19 38 39 20 42 43 20 25 44 45 26 47 48 27 49 50 28 51 52 53 54 55 58 59 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 4 10 11 29 3 1 10 3 9 13 30 3 1 14 5 16 17 35 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 59 60 7.2379 7.2764 5.4641 3.732 10.405 6.4332 7.2764 8.86 4.5981 5.4641 4.5981 5.4641 6.3301 9.405 6.3301 8.905 8.905 7.905 7.905 7.405 6.3301 2.866 10.905 7.86 2.866 11.905 2 12.405 4.5981 6.001 3.9875 4.386 5.0656 5.8626 9.715 9.4876 8.7973 8.7973 9.4876 4.9272 3.732 8.0127 7.3224 2.654 2.2554 10.715 11.0127 10.3224 3.0781 3.4766 11.7973 12.4876 1.69 1.4631 2.31 9.17 9.17 12.9419 12.715 11.8681 -0.1201 -1.4103 -0.215 -1.215 1.4829 1.2737 -3.0197 -2.215 -1.715 -1.215 -2.715 -3.215 -1.715 1.4829 -2.715 2.349 0.6169 2.349 0.6169 1.4829 0.285 -1.715 2.349 -2.215 -2.715 2.349 -3.215 3.215 -1.095 -0.905 -2.6073 -3.2976 -3.6899 -3.6899 2.0199 2.561 2.9595 0.0063 0.4049 0.095 -0.595 2.9595 2.561 -1.1324 -1.8226 0.946 2.9595 2.561 -3.2976 -2.6073 1.7384 2.1369 -2.678 -3.525 -3.7519 -2.7519 -1.678 2.905 3.7519 3.525 8 8 8 8 8 8 8 8 3 3 8 6 8 1 1 2 2 6 6 7 7 9 10 13 14 19 19 21 13 24 20 21 15 24 4 3 15 5 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B8000600000000000000000000000000162C0000030600000000000005801E000001C04100000000828C15604039112C81008A4010460640080F0A961083901189438440880600260D801940008689002C848231000000000000000000000000001000048000240000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-<I>N</I>-propyl-7-<I>N</I>-[(6<I>S</I>)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-N-propyl-7-N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H32N6S2/c1-3-9-22-12-5-6-13-16(11-12)27-20(25-13)26-17-14(23-10-4-2)7-8-15-18(17)28-19(21)24-15/h12,14,17,22-23H,3-11H2,1-2H3,(H2,21,24)(H,25,26)/t12-,14?,17?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SNJGCKPELLDJTC-MKQDKFQKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.21298739 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H32N6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC1CCC2=C(C1)SC(=N2)NC3C(CCC4=C3SC(=N4)N)NCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN[C@H]1CCC2=C(C1)SC(=N2)NC3C(CCC4=C3SC(=N4)N)NCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.21298739 28 3 1 2 0 0 0 0 1 -1