67562855 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 17 16 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 20 20 21 22 23 23 23 24 24 25 25 26 27 27 28 29 29 29 30 30 31 32 33 33 34 34 35 32 35 18 9 31 13 14 15 10 18 46 19 20 23 21 57 58 26 11 12 36 13 37 38 14 39 40 41 42 43 44 16 17 45 47 48 49 50 51 52 19 21 22 24 22 25 26 53 54 27 29 28 55 30 28 56 59 60 61 62 31 63 32 33 34 64 35 65 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 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 2 3.6625 8.8861 5.7898 11.8861 8.8861 6.8025 7.1132 6.655 9.8861 10.3861 10.3861 11.3861 11.3861 12.8861 13.3861 13.3861 8.3861 7.3861 5.8563 6.8025 5.8563 7.1132 4.9903 4.9903 6.4453 4.1242 4.1242 4.9903 5.4506 5.0455 4.0677 3.3234 2.4582 2.6678 9.5761 9.8035 10.4938 10.4938 9.8035 11.2785 11.9687 11.9687 11.2785 13.5061 8.5761 13.9231 13.6961 12.8492 12.8492 13.6961 13.9231 7.4957 7.6601 4.9903 3.5873 6.6991 7.7199 3.5873 4.3703 4.9903 5.6103 5.1397 3.3871 1.8914 -3.6465 -3.005 0.5638 -2.549 2.2958 2.2958 0.6251 3.1851 -2.0475 2.2958 1.4298 3.1619 1.4298 3.1619 2.2958 3.1619 1.4298 1.4298 1.4298 0.9298 2.2345 1.9298 -0.3254 0.4298 2.4298 -1.0697 0.9298 1.9298 -0.5702 -0.9669 -1.8812 -2.0908 -1.4229 -1.9244 -2.9022 2.8328 1.2178 0.8192 3.7724 3.3739 0.8192 1.2178 3.3739 3.7724 2.2958 2.8328 2.8519 3.6988 3.4719 1.1198 0.8929 1.7398 -0.8133 -0.0334 3.0498 0.6198 3.6465 3.3129 2.2398 -0.5702 -1.1902 -0.5702 -0.4305 -0.8062 -1.6732 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 7 7 9 19 20 20 21 22 24 25 26 27 30 32 33 34 32 35 9 31 19 20 26 21 22 24 22 25 27 28 30 28 31 33 34 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 739 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000440000000000000000000000000162C480003C400000000000005801FE00001E06140000000C2EC1DE2432C5F3DC1008AD03A57256008380A0273F3068D8B9BE7EDA0866FAE1D7F394358866D619E8C9C7BC89C09E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopropyl-4-piperidyl)-7-methyl-indole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-methyl-N-(1-propan-2-yl-4-piperidinyl)-2-indolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methyl-<I>N</I>-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-azanyl-1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopropyl-4-piperidyl)-7-methyl-indole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30ClN5O2S/c1-15(2)31-11-9-17(10-12-31)29-26(33)25-23(28)19-6-4-5-16(3)24(19)32(25)14-18-13-20(34-30-18)21-7-8-22(27)35-21/h4-8,13,15,17H,9-12,14,28H2,1-3H3,(H,29,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KXOMTWKDFBMRCQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.1808741 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30ClN5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=CC=C1)C(=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)NC5CCN(CC5)C(C)C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=CC=C1)C(=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)NC5CCN(CC5)C(C)C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.1808741 35 0 0 0 0 0 0 0 1 -1