70688174 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 16 8 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 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 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 19 19 20 20 21 21 22 22 23 24 25 25 25 26 27 29 29 30 31 28 31 20 22 21 23 24 9 10 13 11 12 40 14 24 43 27 28 11 32 33 12 34 35 36 37 38 39 14 15 16 17 41 18 42 18 44 45 20 21 46 47 48 49 50 51 23 26 29 27 26 28 30 52 31 30 53 54 55 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 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 7.7698 3.4088 3.4088 7.7451 11.3183 12.5001 9.3301 6.9554 10.9151 12.3124 11.506 12.9033 10.7274 9.7333 11.1306 9.1424 10.5397 9.5456 2 2.4339 2.4339 4.1906 4.1906 8.336 5.9906 5.0846 7.9328 6.8547 5.0846 5.9906 8.4361 10.3998 10.4861 12.8686 12.1392 10.9498 11.6792 13.4187 13.3323 12.8665 11.747 8.5261 9.6965 10.7897 9.1793 1.5153 1.5153 2.4339 1.8294 1.8294 2.4339 5.0774 5.0774 6.5264 9.053 -1.8171 -1.3145 -3.5615 1.5146 1.0329 -0.5806 0.8162 -0.419 0.1178 1.1413 -0.6889 0.3345 1.8397 1.7313 2.7548 2.538 3.5615 3.4532 -2.438 -1.537 -3.339 -1.938 -2.938 0.7078 -1.9172 -1.4034 -0.2073 -1.4139 -3.4727 -2.9588 -1.0714 0.4625 -0.3298 1.4152 1.7366 -0.9629 -1.2843 -0.0102 0.7822 -1.0808 2.822 2.4709 0.316 4.1289 3.9533 -2.0515 -2.8246 -0.9171 -1.3991 -3.477 -3.959 -0.7834 -4.0926 -3.2709 -1.1338 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 13 13 14 15 16 17 22 22 23 25 25 27 29 28 31 27 28 14 15 16 17 18 18 23 26 29 26 30 31 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 605 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001600000003C608000048000000001D000001E04100000000C0CE5DE06B0C793C81408AC032572540082F8A0672A380888B5BEFCD80D66A2E4B1BB96382AE5D411EAE887B0D0120E20000100000040204000020000008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1-piperazinyl)phenyl]-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-7-yl)-<I>N</I>-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazinophenyl)thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N4O3S/c28-22(25-17-4-1-2-5-19(17)27-10-8-24-9-11-27)18-15-31-23(26-18)16-6-7-20-21(14-16)30-13-3-12-29-20/h1-2,4-7,14-15,24H,3,8-13H2,(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KDNIZIUZWWCUAS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.15691181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(C=C(C=C2)C3=NC(=CS3)C(=O)NC4=CC=CC=C4N5CCNCC5)OC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(C=C(C=C2)C3=NC(=CS3)C(=O)NC4=CC=CC=C4N5CCNCC5)OC1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.15691181 31 0 0 0 0 0 0 0 1 -1