46907714 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 16 8 8 8 7 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 17 17 18 18 19 20 21 21 21 21 22 22 23 23 24 24 25 14 16 13 18 23 20 24 11 12 14 14 15 13 35 36 9 10 13 26 11 27 28 12 29 30 31 32 33 34 16 17 37 19 22 19 20 38 25 23 24 39 40 25 41 42 43 44 45 46 1 1 2 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 2 1 1 2 1 1 2 1 1 1 1 1 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 8.4361 8.9547 3.4088 3.4088 8.336 6.9554 10.5397 9.1424 9.7333 8.1483 9.3301 7.7451 9.5456 7.9328 6.8547 7.7698 5.9906 4.1906 5.0846 4.1906 2 5.9906 2.4339 2.4339 5.0846 8.7761 10.2486 10.1623 8.1892 7.5461 9.2892 9.9323 7.2298 7.3161 10.7897 10.9061 7.9011 5.0774 1.5153 1.5153 6.5264 2.4339 1.8294 1.8294 2.4339 5.0774 -1.4206 3.9107 -1.6637 -3.9107 0.3586 -0.7681 3.2123 2.1888 1.3821 2.0805 0.467 1.1654 3.104 -0.5565 -1.7631 -2.1663 -2.2664 -2.2872 -1.7526 -3.2872 -2.7872 -3.308 -1.8862 -3.6882 -3.8219 2.689 1.0374 1.8298 2.6991 2.2282 -0.1517 0.3193 1.5101 0.7177 3.7797 2.7121 -2.7722 -1.1326 -2.4006 -3.1738 -3.6201 -1.2663 -1.7483 -3.8262 -4.3082 -4.4418 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 15 17 17 18 18 20 22 14 16 14 15 16 19 22 19 20 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 473 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 1 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 00000371E07B30004000000000000000000000000001600000003C400000048000000001C000001E04100000000D0CE5DE06B19793481408AC032572740082F8A9612A380988353EAC988D26B2A4B91B86382AEDD0138AA827B4D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-2-yl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiazolyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-2-yl]isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N3O3S/c19-17(22)12-4-6-21(7-5-12)18-20-14(11-25-18)13-2-3-15-16(10-13)24-9-1-8-23-15/h2-3,10-12H,1,4-9H2,(H2,19,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BZCQLLISCTUASM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(C=C(C=C2)C3=CSC(=N3)N4CCC(CC4)C(=O)N)OC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(C=C(C=C2)C3=CSC(=N3)N4CCC(CC4)C(=O)N)OC1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.13036271 25 0 0 0 0 0 0 0 1 -1