70932679 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 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 25 25 26 27 28 28 29 29 30 30 31 24 25 14 26 10 11 14 22 26 53 7 8 9 32 10 33 34 11 35 36 12 37 38 39 40 41 42 13 15 16 43 44 17 18 45 19 46 47 20 21 19 48 49 22 50 23 51 24 24 52 27 28 27 29 30 54 31 55 31 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 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 11.6434 7.5872 12.5773 7.0703 11.1434 5.599 5.3802 6.5534 4.8633 6.1159 7.2891 3.9088 3.6901 7.806 3.1732 2.7357 8.7604 2.2188 2 9.5294 8.9922 10.5199 9.9899 10.7424 12.5444 12.1434 12.7669 13.2969 13.7574 14.2946 14.5264 5.0072 5.0458 4.808 6.2684 7.0462 4.5783 5.356 6.4008 5.6231 7.6234 7.8613 4.3094 3.7696 3.3088 3.0206 2.2429 1.7626 1.4083 9.3985 8.5393 10.1348 10.8744 13.152 13.8884 14.7475 15.1182 -0.6652 1.6376 2.4264 -0.0155 1.5254 -1.3702 -0.3944 -1.6686 -2.0475 0.2829 -0.9913 -1.7491 -0.7733 0.6618 -2.4264 -0.4748 0.3634 -2.128 -1.1522 1.066 -0.6521 0.7436 -0.9515 -0.2313 -0.2313 1.5254 0.7436 -0.9515 1.0659 -0.6522 0.3633 -1.1851 0.1277 -0.633 -2.2192 -2.0449 -2.5981 -2.4238 0.8336 0.6592 -1.5134 -0.7527 -0.7448 -0.1584 -3.0314 0.0758 -0.0986 -2.5479 -0.9671 1.672 -1.0756 -1.5543 2.084 -1.5543 1.6719 -1.0756 0.5484 8 8 8 8 8 8 8 8 8 8 8 8 17 17 20 21 22 23 25 25 27 28 29 30 20 21 22 23 24 24 27 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 2021.05.07 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C6081000580000000014000001E04100000000D08C1D80430C183C00008880225525000820000250A1008881D0864C8082032E09591842108609600E8C9871C88C08E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidine-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-(1-cyclohexa-1,3-dienylmethyl)-1-piperidinyl]-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-(cyclohexa-1,3-dien-1-ylmethyl)piperidine-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-(cyclohexa-1,3-dien-1-ylmethyl)piperidine-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-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-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-(cyclohexa-1,3-dien-1-ylmethyl)piperidine-1-carbonyl]-5H-benzo[b][1,4]benzothiazepin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26N2O2S/c29-25-21-8-4-5-9-23(21)31-24-11-10-20(17-22(24)27-25)26(30)28-14-12-19(13-15-28)16-18-6-2-1-3-7-18/h1-2,4-6,8-11,17,19H,3,7,12-16H2,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BSBBGCDCHXXTMS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.17149925 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H26N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(=CC=C1)CC2CCN(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 C1CC(=CC=C1)CC2CCN(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 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.17149925 31 0 0 0 0 0 0 0 1 -1