4668750 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 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 11 12 12 13 13 13 15 16 16 17 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 8 15 14 18 7 14 19 11 22 23 12 18 33 8 10 16 10 17 18 26 12 27 28 29 30 14 15 20 21 17 31 32 34 35 36 24 37 25 38 39 40 41 42 43 44 25 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 9.9533 10.8872 5.8971 9.4533 2.7357 5.3802 8.8298 9.0523 7.0703 7.8393 3.6901 4.4258 11.0768 10.4533 10.8543 8.2998 7.3021 6.1159 9.0194 12.0673 11.6068 2 2.5169 12.8363 12.6045 7.7084 3.4051 4.1829 4.7108 3.933 8.4447 6.8492 5.5158 9.578 8.7504 8.4608 12.1983 11.4619 1.58 1.5439 2.42 3.1219 2.3813 1.9119 13.4281 13.0574 -1.4027 1.689 0.9002 0.788 -0.8334 -0.753 0.0062 -0.9688 -0.3741 0.3285 -1.1319 -0.4545 0.0061 0.788 -0.9688 -1.6889 -1.3896 -0.0756 1.689 0.3285 -1.689 -1.5108 0.1424 -0.3741 -1.3896 0.9345 -1.6825 -1.5081 0.0961 -0.0783 -2.2918 -1.813 -1.358 1.958 2.2476 1.42 0.9345 -2.2918 -1.0546 -1.9307 -1.9669 0.278 0.7474 0.0067 -0.1891 -1.8131 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 13 13 15 16 20 21 24 8 10 16 10 17 15 20 21 17 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B3000400000000000000000000000000000000000306000000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(dimethylamino)ethyl]-5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(dimethylamino)ethyl]-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(dimethylamino)ethyl]-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(dimethylamino)ethyl]-5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(dimethylamino)ethyl]-6-keto-5-methyl-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21N3O2S/c1-21(2)11-10-20-18(23)13-8-9-17-15(12-13)22(3)19(24)14-6-4-5-7-16(14)25-17/h4-9,12H,10-11H2,1-3H3,(H,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QOPYVDXZUTXFMD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.13544809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)C(=O)NCCN(C)C)SC3=CC=CC=C3C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)C(=O)NCCN(C)C)SC3=CC=CC=C3C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.13544809 25 0 0 0 0 0 0 0 1 -1