16037745 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 61 62 63 64 65 66 67 68 69 16 7 7 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 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 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 26 27 28 28 29 30 30 31 31 32 33 34 34 34 36 36 37 35 36 10 13 14 15 16 20 23 26 25 26 7 27 60 29 61 32 34 65 35 37 11 12 38 15 39 40 16 41 42 17 43 44 18 45 46 47 48 49 50 19 51 52 19 53 54 55 56 21 22 23 57 24 58 25 25 59 27 28 29 30 31 32 62 33 63 33 64 35 66 67 37 68 69 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 26 4 5 27 28 6 2 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 61 62 63 64 65 66 67 68 69 2.6691 8.8829 9.5016 8.5861 10.1159 9.4426 8.859 5.3147 3.4782 9.0891 10.0396 8.3448 9.6272 7.9324 10.2459 8.551 9.421 7.7262 8.4705 9.7078 8.9635 10.6583 9.1697 10.8645 10.1202 9.1697 8.859 7.9128 7.9128 7.0468 7.0468 6.1808 6.1808 4.4487 3.5827 2 2.5 9.5506 10.6593 10.127 8.0172 7.7696 9.9548 10.2024 7.3127 7.845 10.5735 10.8211 7.9314 8.4637 10.0406 9.5083 7.3985 7.1509 8.7625 7.9826 8.3741 11.1198 11.4538 10.0626 9.0516 7.0468 7.0468 5.6438 5.3147 4.0502 4.8472 1.3834 2.2478 -4.1508 4.1811 1.2456 -2.184 -2.684 -4.744 -5.5488 -3.744 -2.7495 3.2026 2.8919 2.5347 4.8489 4.4917 1.9134 1.5562 5.8274 5.4702 6.1381 0.267 -0.4008 -0.0436 -1.3793 -1.0221 -1.69 -2.9888 -3.9393 -4.244 -5.244 -3.744 -5.744 -4.244 -5.244 -4.244 -3.744 -3.4076 -2.5416 3.6166 2.9125 3.5057 3.0611 2.3035 4.3226 5.0802 4.4712 3.8779 1.387 2.1446 1.5356 0.9424 5.848 6.4412 5.9966 5.239 6.685 6.5206 -0.2082 0.3704 -1.2147 -4.744 -6.1381 -3.124 -6.364 -5.554 -3.124 -4.719 -4.719 -3.4724 -1.9752 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 20 20 21 22 23 24 28 28 29 30 31 32 36 35 36 35 37 21 22 23 24 25 25 29 30 31 32 33 33 37 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07BC000400000000000000000000000000162C400003C588100000000005801C000001C04180000000C28C55A04BDC193EA1008A4033467440082F4A0710A3A58E88C386498086022C0D191942008609000E8C8071080000E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-[5-[4-(1-piperidyl)-1-piperidyl]benzimidazol-2-ylidene]-N-(thiazol-2-ylmethyl)-1,2-dihydroindazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-[5-[4-(1-piperidinyl)-1-piperidinyl]-2-benzimidazolylidene]-N-(2-thiazolylmethyl)-1,2-dihydroindazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>E</I>)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-<I>N</I>-(1,3-thiazol-2-ylmethyl)-1,2-dihydroindazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydroindazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)benzimidazol-2-ylidene]-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydroindazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3E)-3-[5-(4-piperidinopiperidino)benzimidazol-2-ylidene]indazolin-5-yl]-(thiazol-2-ylmethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H32N8S/c1-2-11-35(12-3-1)20-8-13-36(14-9-20)21-5-7-24-25(17-21)32-28(31-24)27-22-16-19(4-6-23(22)33-34-27)30-18-26-29-10-15-37-26/h4-7,10,15-17,20,30,33-34H,1-3,8-9,11-14,18H2/b28-27+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PQBQBDJOGUXGLP-BYYHNAKLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.24706423 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H32N8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2CCN(CC2)C3=CC4=NC(=C5C6=C(C=CC(=C6)NCC7=NC=CS7)NN5)N=C4C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2CCN(CC2)C3=CC4=N/C(=C/5\C6=C(C=CC(=C6)NCC7=NC=CS7)NN5)/N=C4C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.24706423 37 0 0 0 1 1 0 0 1 -1