23724142 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 70 71 72 17 16 8 8 8 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 24 24 24 25 25 26 26 27 27 27 29 29 30 30 31 32 32 33 33 34 34 35 35 36 36 38 38 38 20 28 31 25 27 29 65 37 38 11 12 16 17 21 22 19 21 26 28 59 28 30 13 39 40 14 41 42 15 43 44 15 45 46 47 48 18 20 18 19 49 23 23 24 25 50 51 52 26 53 54 55 56 57 58 29 60 61 62 63 31 32 64 33 34 35 66 36 67 37 68 37 69 70 71 72 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 3.732 11.8545 8.8762 11.1439 10.7782 3.732 7.2764 7.2764 10.36 10.4532 3.732 2.866 2.866 2 2 4.5981 6.3301 5.4641 6.3301 4.5981 7.86 7.587 5.4641 8.86 8.5655 9.36 9.8547 10.86 10.1653 11.1964 12.0624 11.0918 10.1783 11.9009 10.0738 11.7963 10.8828 11.5873 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 5.4641 7.5664 6.9732 5.4641 9.4426 8.7523 8.5861 9.1793 8.7774 9.4676 10.67 9.8752 10.4685 10.1448 9.5515 12.6288 11.3365 9.6767 12.4673 9.5074 12.2979 11.2228 12.0889 11.9517 0.5082 -0.3284 4.4202 5.7831 -5.7846 2.5082 2.3129 0.7034 0.6421 -1.1374 3.5082 2.0082 4.0082 2.5082 3.5082 2.0082 2.0082 2.5082 1.0082 1.0082 1.5082 3.2634 0.5082 1.5082 3.4696 0.6421 4.6264 -0.2239 5.5769 -1.8066 -1.3066 -2.8011 -3.2078 -3.3889 -4.2023 -4.3834 -4.7901 -6.3724 3.4005 4.0908 1.5332 1.5332 4.4831 4.4831 2.6158 1.9256 4.0908 3.4005 3.1282 3.8831 3.3508 -0.1118 1.7202 2.1187 2.85 3.3823 0.4301 0.0316 1.1791 4.0067 4.539 6.1966 5.6642 -1.5587 6.3724 -2.8434 -3.1367 -4.4545 -4.7478 -6.874 -6.7369 -5.8708 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 8 10 10 16 16 17 17 19 20 30 32 32 33 34 35 36 28 31 17 21 19 21 28 30 18 20 18 19 23 23 31 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 699 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB000440000000000000000000000000162C000003C608000000000005801FC00001E06100800000C0EE5DF26B3D7B7CC1608A4032662640082F8AD613FB909D8B43E7E988F7EA2E5FBDBD734286CD013DBE82790D0830E2000C00006000030400180000C000060000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-chloro-2-[2-[[4-(4-methoxyphenyl)thiazol-2-yl]amino]ethyl]-6-(1-piperidyl)benzimidazol-1-yl]ethoxy]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-chloro-2-[2-[[4-(4-methoxyphenyl)-2-thiazolyl]amino]ethyl]-6-(1-piperidinyl)-1-benzimidazolyl]ethoxy]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-chloro-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-chloro-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-ylbenzimidazol-1-yl]ethoxy]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-chloranyl-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-6-piperidin-1-yl-benzimidazol-1-yl]ethoxy]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-chloro-2-[2-[[4-(4-methoxyphenyl)thiazol-2-yl]amino]ethyl]-6-piperidino-benzimidazol-1-yl]ethoxy]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H34ClN5O3S/c1-36-21-7-5-20(6-8-21)24-19-38-28(32-24)30-10-9-27-31-23-17-22(29)25(33-11-3-2-4-12-33)18-26(23)34(27)13-15-37-16-14-35/h5-8,17-19,35H,2-4,9-16H2,1H3,(H,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QERBKRCAUFRVFX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.2070888 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34ClN5O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NCCC3=NC4=CC(=C(C=C4N3CCOCCO)N5CCCCC5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NCCC3=NC4=CC(=C(C=C4N3CCOCCO)N5CCCCC5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.2070888 38 0 0 0 0 0 0 0 1 -1