20885159 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 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 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 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 28 29 29 29 30 32 32 33 33 34 34 35 27 30 19 31 8 9 12 10 11 13 15 19 52 25 31 61 10 36 37 11 38 39 40 41 42 43 14 44 45 16 46 47 15 48 49 50 51 17 18 20 53 21 54 23 22 55 22 56 57 24 26 25 58 27 28 59 28 60 30 31 32 33 34 62 35 63 35 64 65 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 2 1 1 1 2 1 1 2 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 62 63 64 65 15.0236 10.9674 15.9575 7.0703 5.599 10.4505 14.5236 6.1159 7.2891 5.3802 6.5534 7.806 4.8633 8.7604 9.4961 3.9088 3.6901 3.1732 11.1862 2.7357 2.2188 2 12.1406 12.9096 13.9001 12.3724 14.1226 13.3701 16.1471 15.9246 15.5236 17.1376 16.6771 17.9066 17.6748 6.4008 5.6231 7.6234 7.8613 5.0458 4.808 6.2684 7.0462 8.091 7.3132 4.5783 5.356 8.4754 9.2532 9.781 9.0033 10.5861 4.1462 3.3088 2.6 1.7626 1.4083 12.7787 11.9195 13.515 14.2546 17.2686 16.5322 18.4984 18.1277 -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 0.6618 -2.128 -1.1522 -2.8053 1.0407 -0.8537 -2.5069 -1.5311 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 1.2125 1.0381 -0.2416 -0.7322 -3.4103 -0.2488 -2.9268 -1.346 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 8 8 8 8 8 8 16 16 17 18 20 21 23 23 24 25 26 27 29 29 30 32 33 34 17 18 20 21 22 22 24 26 25 27 28 28 30 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 707 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0004000000000000000000000000000000000003C60C1000580000000015000001E04100000000C08C1D80430C183C00008880225525000820000250A1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-benzylpiperazin-1-yl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-oxo-N-[3-[4-(phenylmethyl)-1-piperazinyl]propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-(4-benzylpiperazin-1-yl)propyl]-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-benzylpiperazin-1-yl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-oxidanylidene-N-[3-[4-(phenylmethyl)piperazin-1-yl]propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-benzylpiperazino)propyl]-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H30N4O2S/c33-27(22-11-12-26-24(19-22)30-28(34)23-9-4-5-10-25(23)35-26)29-13-6-14-31-15-17-32(18-16-31)20-21-7-2-1-3-8-21/h1-5,7-12,19H,6,13-18,20H2,(H,29,33)(H,30,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FUIUPZDBZTYBDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.20894739 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H30N4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)CC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.20894739 35 0 0 0 0 0 0 0 1 -1