23733181 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 24 25 25 26 27 27 28 28 29 29 30 23 25 17 24 7 13 14 15 16 17 21 24 53 8 9 31 10 32 33 11 34 35 12 36 37 12 38 39 40 41 15 42 43 16 44 45 46 47 48 49 18 19 20 21 50 22 51 23 23 52 26 26 27 28 29 54 30 55 30 56 57 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 2 1 1 1 2 1 2 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 10.4702 6.414 11.4041 4.4258 5.8971 9.9702 3.6901 2.7357 3.9088 2 3.1732 2.2188 5.3802 4.207 6.1159 4.9427 6.6328 7.5872 8.3562 7.819 9.3467 8.8167 9.5692 10.9702 11.3712 11.5937 12.1237 12.5842 13.1214 13.3532 4.2819 3.0206 2.2429 4.2432 4.4811 1.6656 1.4278 2.8882 3.666 1.5994 2.1393 5.0952 5.873 3.8726 3.6348 6.4502 6.6881 5.2277 4.4499 8.2253 7.3661 8.9616 9.7012 11.9788 12.7152 13.5743 13.945 -0.0281 2.2747 3.0635 -0.7331 0.6216 2.1626 -1.4104 -1.112 -2.3862 -1.7893 -3.0635 -2.7651 -1.0315 0.2427 -0.3542 0.9201 1.2989 1.0005 1.7031 -0.015 1.3807 -0.3144 0.4058 2.1626 0.4058 1.3807 -0.3144 1.703 -0.0151 1.0005 -1.5954 -0.5613 -0.7357 -2.9083 -2.1476 -1.2672 -2.0279 -3.6141 -3.4398 -2.7936 -3.38 -1.5821 -1.4078 0.7648 0.0041 -0.8763 -0.1156 1.4707 1.2963 2.3091 -0.4385 -0.9172 2.7212 -0.9172 2.309 -0.4385 1.1855 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 20 21 22 25 25 26 27 28 29 19 20 21 22 23 23 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 630 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C60C1000580000000014000001E04100000000C28C1D80430C183C00008880225525000820000250A1008881D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-cyclohexylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-cyclohexyl-1-piperazinyl)-oxomethyl]-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-cyclohexylpiperazine-1-carbonyl)-5<I>H</I>-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-cyclohexylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-cyclohexylpiperazin-1-yl)carbonyl-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-cyclohexylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27N3O2S/c28-23-19-8-4-5-9-21(19)30-22-11-10-17(16-20(22)25-23)24(29)27-14-12-26(13-15-27)18-6-2-1-3-7-18/h4-5,8-11,16,18H,1-3,6-7,12-15H2,(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ARXUBLOOQGAODJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.18239829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4 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 2021.05.07 421.18239829 30 0 0 0 0 0 0 0 1 -1