64542883 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 15 15 15 16 17 17 17 18 19 19 20 21 21 21 14 18 10 11 12 13 6 17 25 7 14 7 15 22 18 11 13 23 24 14 16 19 12 16 26 27 20 28 29 30 31 32 33 21 34 35 36 20 37 38 39 40 41 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 4 7 15 22 3 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 7.7698 3.4088 3.4088 9.3301 6.9554 8.336 7.9328 2 5.9906 4.1906 2.4339 4.1906 2.4339 6.8547 7.7451 5.0846 9.7333 8.4361 5.9906 5.0846 10.7274 8.586 1.5153 1.5153 9.6965 2.4339 1.8294 1.8294 2.4339 8.2453 7.3787 7.2449 5.0774 9.7742 9.1312 9.053 6.5264 5.0774 10.7946 11.3438 10.6602 -0.9562 -0.4536 -2.7006 1.6771 0.442 1.5688 0.6537 -1.5771 -1.0563 -1.0771 -0.6761 -2.0771 -2.4781 -0.5529 2.3755 -0.5424 2.5922 -0.2104 -2.0979 -2.6118 2.7006 2.1361 -1.1905 -1.9637 1.1769 -0.0561 -0.5382 -2.616 -3.0981 2.7419 2.8757 2.0092 0.0775 3.2109 2.7399 -0.2729 -2.41 -3.2317 2.0842 2.7678 3.3169 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 7 9 9 10 10 12 19 14 18 7 14 15 18 16 19 12 16 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 331 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030000000048000000001C000001E04100000000C2CE5DE06B28792C81408A4032462440082F8A0612A380888B43EAC980D66A2A4B11B96382AE5D011AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-4-yl]-N-ethyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-thiazolyl]-N-ethylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dihydro-2<I>H</I>-1,5-benzodioxepin-7-yl)-1,3-thiazol-4-yl]-<I>N</I>-ethylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-4-yl]-N-ethylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-4-yl]-N-ethyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-4-yl]ethyl-ethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N2O2S/c1-3-17-11(2)13-10-21-16(18-13)12-5-6-14-15(9-12)20-8-4-7-19-14/h5-6,9-11,17H,3-4,7-8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NNOGWFOLZVHNDV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(C)C1=CSC(=N1)C2=CC3=C(C=C2)OCCCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(C)C1=CSC(=N1)C2=CC3=C(C=C2)OCCCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.12454906 21 1 0 1 0 0 0 0 1 -1