60159894 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 16 9 8 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 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 26 27 28 29 29 30 30 31 32 33 33 35 35 36 22 27 31 15 13 14 20 15 16 17 18 19 21 20 28 23 28 34 11 12 15 37 13 38 39 14 40 41 42 43 44 45 18 46 47 19 48 49 50 51 52 53 22 24 25 23 26 29 34 30 54 27 31 33 55 32 56 32 57 35 59 36 58 36 60 61 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 3 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 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 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 10.8705 11.7355 8.5318 8.7481 6.8784 4.927 8.3431 9.6855 5.0087 8.1521 9.1278 7.4744 9.4257 7.7724 7.8541 6.5804 6.2007 5.6047 5.225 9.0461 3.9514 10.0615 10.3705 3.6534 3.2737 11.3705 11.6795 8.665 2.6777 2.298 12.0555 2 12.6949 4.331 13.076 13.3978 7.5472 9.7427 9.1566 7.0984 6.9236 9.8018 9.9765 7.1575 7.7436 7.1953 6.6092 5.9618 6.7227 5.8436 5.0828 4.6101 5.1962 3.4584 8.2519 2.4929 1.8778 12.8797 1.3951 13.489 14.0038 -1.7469 -5.0179 2.4512 -1.1479 1.935 2.3734 -2.8712 -4.0705 5.0179 0.7612 0.542 0.0259 -0.4125 -0.9287 1.7158 2.8896 1.1997 3.1088 1.4189 -2.1025 2.5926 -2.3347 -3.2858 3.5472 1.8573 -3.2858 -2.3347 -3.8618 3.7664 2.0765 -4.0705 3.0311 -2.1025 4.2826 -3.8618 -2.8712 0.8971 0.6212 1.1614 0.5188 -0.2588 -0.9055 -0.1278 -1.0079 -1.548 2.9688 3.5089 0.6275 0.865 3.6809 3.4434 1.3397 0.7995 1.2654 -4.3241 4.3582 1.6206 -1.5106 3.167 -4.3241 -2.7399 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 8 20 21 21 22 23 24 25 26 26 27 29 30 31 33 35 22 27 20 28 23 28 22 24 25 23 26 29 30 27 31 33 32 32 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 837 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA1004000000000000000000000000001200000003C78B102000000005801FE00001F04000000000D08C1DE0C35F1F7081008BC0727737400A3A0A9310AB049D83D28649888E832E0D9D194240C688602E8C82F1480800E000000000006000000000000000C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-(9-fluorobenzothiopheno[3,2-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperazin-1-yl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-piperidinyl]-oxomethyl]-1-piperazinyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperazin-1-yl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperazin-1-yl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-(9-fluoranyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]carbonylpiperazin-1-yl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[1-(9-fluorobenzothiopheno[3,2-d]pyrimidin-4-yl)isonipecotoyl]piperazino]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H25FN6OS/c28-20-5-3-7-22-23(20)24-25(36-22)26(31-17-30-24)33-10-8-18(9-11-33)27(35)34-14-12-32(13-15-34)21-6-2-1-4-19(21)16-29/h1-7,17-18H,8-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SOUKSPFFMNNSPO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.17945878 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H25FN6OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)N2CCN(CC2)C3=CC=CC=C3C#N)C4=NC=NC5=C4SC6=CC=CC(=C65)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C(=O)N2CCN(CC2)C3=CC=CC=C3C#N)C4=NC=NC5=C4SC6=CC=CC(=C65)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.17945878 36 0 0 0 0 0 0 0 1 -1