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1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 4 21 29 -1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 12.8166 8.7604 13.7505 12.8166 4.8633 8.2435 12.3166 3.9088 3.6901 3.1732 2.7357 2.2188 2 5.599 5.082 6.5534 7.2891 8.9792 9.9336 11.6931 11.9156 10.7026 11.8827 10.1654 13.3166 12.446 11.163 13.9401 13.7175 12.0122 13.4432 14.9306 14.4701 12.5755 13.5727 14.0066 11.015 15.6996 15.4678 14.136 4.0445 4.3094 3.7696 2.8882 3.666 3.0206 2.2429 1.5994 2.1393 1.6656 1.4278 5.8839 5.1062 4.477 5.2177 5.687 6.2684 7.0462 7.574 6.7963 8.3791 11.4389 11.3793 10.5716 9.7125 11.308 13.7122 15.0616 14.3252 12.3065 14.6248 11.0613 10.3967 10.9686 16.2913 15.9207 14.6483 14.4853 13.6238 -2.6563 -0.3535 0.4353 -3.6563 -2.7644 -2.0066 -0.4657 -2.466 -1.4902 -3.1433 -1.1918 -2.8449 -1.8691 -2.0871 -3.7402 -2.3855 -1.7082 -1.3293 -1.6278 -1.2475 -2.2224 -0.9252 0.4353 -2.6433 -0.4657 1.2615 -2.9426 -1.2475 -2.2225 2.1625 1.1868 -0.9252 -2.9426 2.9887 2.914 2.013 2.2372 -1.6278 -2.6433 3.7402 -3.071 -1.4617 -0.8753 -3.694 -3.5196 -0.6411 -0.8155 -2.8734 -3.4598 -1.347 -2.1077 -1.5365 -1.7108 -3.8758 -4.3452 -3.6046 -2.9362 -2.7618 -1.1576 -1.3319 -2.6116 0.8682 0.0734 -0.3192 -3.0667 -3.5454 0.6282 -0.3192 -3.5455 3.5473 1.9667 2.8555 2.2836 1.619 -1.4428 -3.0668 3.391 4.2525 4.0895 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 19 19 20 20 21 24 26 26 28 28 29 30 31 32 33 34 35 38 29 22 24 21 22 27 27 30 31 29 32 33 34 36 38 39 35 36 39 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 892 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F30004000000000000000000000000000000000003060C1800580000000015000001E04100000000C28C1D80432C183C0000A880225525040C20000250A1008889D0864C8082032E0D591842108609600E8C9871C88C08ED000024000140100A000048000280200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[cyclohexyl(methyl)amino]propyl]-5-[(2,4-dimethylphenyl)methyl]-6,11-dioxo-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-[3-[cyclohexyl(methyl)amino]propyl]-5-[(2,4-dimethylphenyl)methyl]-6,11-dioxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[cyclohexyl(methyl)amino]propyl]-5-[(2,4-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[cyclohexyl(methyl)amino]propyl]-5-[(2,4-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[cyclohexyl(methyl)amino]propyl]-5-[(2,4-dimethylphenyl)methyl]-6,11-bis(oxidanylidene)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[cyclohexyl(methyl)amino]propyl]-5-(2,4-dimethylbenzyl)-6,11-diketo-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H39N3O3S/c1-23-14-15-26(24(2)20-23)22-36-29-21-25(32(37)34-18-9-19-35(3)27-10-5-4-6-11-27)16-17-31(29)40(39)30-13-8-7-12-28(30)33(36)38/h7-8,12-17,20-21,27H,4-6,9-11,18-19,22H2,1-3H3,(H,34,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZJRYVYSMLLTUKI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.27121329 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H39N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN(C)C4CCCCC4)S(=O)C5=CC=CC=C5C2=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN(C)C4CCCCC4)S(=O)C5=CC=CC=C5C2=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.27121329 40 1 0 1 0 0 0 0 1 -1