20885163 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 16 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 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 22 22 23 24 25 25 25 26 28 28 29 29 30 30 31 23 26 18 27 8 9 12 10 11 13 16 18 53 21 27 57 10 32 33 11 34 35 36 37 38 39 14 40 41 15 42 43 16 44 45 17 46 47 48 49 50 51 52 19 20 22 21 54 23 24 55 24 56 26 27 28 29 30 58 31 59 31 60 61 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 2 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 13.8504 9.7942 14.7843 5.8971 4.4258 9.2773 13.3504 4.9427 6.1159 4.207 5.3802 6.6328 3.6901 7.5872 2.7357 8.3229 2 10.013 10.9674 11.7364 12.7269 11.1992 12.9494 12.1969 14.9739 14.7514 14.3504 15.9644 15.5039 16.7334 16.5016 5.2277 4.4499 6.4502 6.6881 3.8726 3.6348 5.0952 5.873 6.9178 6.14 3.4051 4.1829 7.3022 8.08 3.0206 2.2429 8.6079 7.8301 1.58 1.5439 2.42 9.413 11.6055 10.7463 12.3418 13.0814 16.0954 15.359 17.3252 16.9545 -0.2863 2.0165 2.8053 -0.3944 -1.7491 0.3634 1.9043 -0.096 -1.3702 -0.7733 -2.0475 0.2829 -2.4264 -0.0155 -2.128 0.6618 -2.8053 1.0407 0.7423 1.4449 1.1225 -0.2732 0.1476 -0.5726 1.1225 0.1476 1.9043 1.4448 -0.5726 0.7422 -0.2733 0.4547 0.2803 -1.8923 -1.1316 -0.2512 -1.0119 -2.5981 -2.4238 0.8336 0.6592 -2.977 -2.8027 -0.5661 -0.3918 -1.5773 -1.7517 1.2125 1.0381 -2.3492 -3.2252 -3.2614 -0.2416 2.0509 -0.6967 -1.1754 2.4629 2.0508 -1.1754 0.9273 -0.6967 8 8 8 8 8 8 8 8 8 8 8 8 19 19 20 21 22 23 25 25 26 28 29 30 20 22 21 23 24 24 26 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 610 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-[3-(4-propyl-1-piperazinyl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-<I>N</I>-[3-(4-propylpiperazin-1-yl)propyl]-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxidanylidene-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-keto-N-[3-(4-propylpiperazino)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H30N4O2S/c1-2-11-27-13-15-28(16-14-27)12-5-10-25-23(29)18-8-9-22-20(17-18)26-24(30)19-6-3-4-7-21(19)31-22/h3-4,6-9,17H,2,5,10-16H2,1H3,(H,25,29)(H,26,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LKJBAPGLAIJNQO-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 2021.05.07 438.20894739 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H30N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.20894739 31 0 0 0 0 0 0 0 1 -1