22107 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 16 8 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 5 11 9 7 8 9 10 19 20 6 12 24 9 25 26 10 27 28 11 13 29 30 14 15 16 17 31 18 32 21 33 22 34 18 35 36 37 38 39 40 41 42 23 43 23 44 45 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 5 1 6 12 24 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 42 43 44 45 5.2107 3.6123 5.2107 4.9227 4.2358 3.8019 5.4333 5.9926 4.2358 4.7002 5.9926 3.6123 6.8865 6.8865 3.9777 2.6235 7.7926 7.7926 4.1897 5.8783 3.3542 2 2.3653 3.6197 3.3172 3.3172 6.0046 5.7696 4.1289 4.3638 6.8793 6.8793 4.5907 2.397 8.3283 8.3283 4.6114 3.7352 3.768 6.061 6.4708 5.6956 3.5807 1.3869 1.9788 -1.6426 1.1637 0.6044 3.2344 -1.4201 -0.5191 1.5793 -0.0191 0.3819 2.2595 -1.0191 -2.2019 0.5156 -1.5538 -3.1328 -2.0528 0.0017 -1.0399 3.9146 3.5292 -3.9146 -2.8347 -3.7656 -1.3506 -0.1325 -0.9057 1.3385 2.1001 2.5003 1.7387 1.1355 -2.1737 -3.2252 -1.4757 0.3138 -1.352 4.3691 4.3363 3.4601 2.9367 3.7119 4.1216 -4.4917 -2.7423 -4.2503 3 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 11 12 12 13 14 15 16 17 21 22 12 11 13 14 15 16 17 18 21 22 18 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 395 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000400000000000000000000000000000000000306000000580000000014000001E04000000000C08C5D804B2C183000008880225525000820000210A1008881D086488086032E09191942008608600E8C8071888808E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-(dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QJJXOEFWXSQISU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.14528450 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H22N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCN1C(=O)CC(SC2=CC=CC=C21)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCN1C(=O)CC(SC2=CC=CC=C21)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.14528450 23 1 0 1 0 0 0 0 1 -1