22394472 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 17 16 8 8 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 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 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 26 26 27 28 28 29 30 31 31 32 32 33 30 33 15 8 29 12 13 15 9 14 43 16 19 22 25 10 11 34 12 35 36 13 37 38 39 40 41 42 17 18 44 16 20 45 46 47 48 49 50 21 23 21 51 24 25 52 53 26 54 27 55 28 27 56 57 29 58 30 31 32 59 33 60 1 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 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 4.4034 4.307 6.7619 2.9212 6.7619 8.2619 4.6783 3.3264 7.7619 8.2619 6.7619 7.7619 6.2619 9.2619 6.2619 5.2619 9.7619 9.7619 3.732 4.6783 3.732 4.9889 2.866 2.866 4.3211 2 2 4.5307 3.6655 3.5627 2.6976 2.9072 3.9019 7.4519 8.7368 8.7368 6.8695 6.1793 7.6542 8.3445 5.7869 5.7869 7.9519 8.9519 10.2988 10.0719 9.2249 9.2249 10.0719 10.2988 4.8709 5.3715 5.5359 2.866 2.866 1.4631 1.4631 5.0975 2.1307 2.4931 -5.8755 -4.096 0.6793 -1.7657 2.4114 5.0094 0.7406 -0.8514 4.1434 3.2774 4.1434 2.4114 3.2774 5.0094 1.5453 1.5453 5.8755 4.1434 1.0453 2.3501 2.0453 -0.2099 0.5453 2.5453 -0.9542 1.0453 2.0453 -1.932 -2.4335 -3.4282 -3.9297 -4.9075 -5.0103 4.6803 2.8788 3.6759 4.754 4.3555 1.8008 2.1993 3.6759 2.8788 5.5464 5.5464 5.5655 6.4124 6.1855 3.8334 3.6065 4.4534 2.9394 -0.6978 0.0821 -0.0747 3.1653 0.7353 2.3553 -2.1832 -3.6785 -5.369 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 8 16 19 19 20 21 23 24 25 26 28 30 31 32 30 33 8 29 16 19 25 20 21 23 21 24 26 27 28 27 29 31 32 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 677 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07BB000440000000000000000000000000162C480003C400000000000005801FE00001E06140000000C2EC1DE2432C5F3DC1008AD03A57256008380A0272F3068D8B9BE6EDA0866FAE1D7B394318866D619E8C9C7BC89809E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indol-2-yl]-[4-(isopropylamino)-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-indolyl]-[4-(propan-2-ylamino)-1-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indol-2-yl]-[4-(isopropylamino)piperidino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27ClN4O2S/c1-16(2)27-18-9-11-29(12-10-18)25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18,27H,9-12,15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HAHDTUXAQNSETN-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 2021.05.07 482.1543250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27ClN4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.1543250 33 0 0 0 0 0 0 0 1 -1