20885158 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 25 25 26 26 28 28 29 29 30 30 31 20 25 12 27 7 8 11 9 10 12 19 27 49 9 32 33 10 34 35 36 37 38 39 13 40 41 14 16 17 15 18 19 42 22 43 23 44 21 45 20 21 46 24 47 24 48 50 26 28 27 29 31 52 30 51 31 53 54 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 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 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 11.6434 7.5872 12.5773 5.599 7.0703 11.1434 5.3802 6.5534 6.1159 7.2891 4.8633 7.806 3.9088 8.7604 9.5294 3.6901 3.1732 8.9922 10.5199 10.7424 9.9899 2.7357 2.2188 2 12.5444 12.7669 12.1434 13.2969 13.7574 14.5264 14.2946 5.0458 4.808 6.2684 7.0462 6.4008 5.6231 7.6234 7.8613 4.5783 5.356 9.3985 4.1462 3.3088 8.5393 10.1348 2.6 1.7626 10.8744 1.4083 13.8884 13.152 15.1182 14.7475 -0.6652 1.6376 2.4264 -1.3702 -0.0155 1.5254 -0.3944 -1.6686 0.2829 -0.9913 -2.0475 0.6618 -1.7491 0.3634 1.066 -0.7733 -2.4264 -0.6521 0.7436 -0.2313 -0.9515 -0.4748 -2.128 -1.1522 -0.2313 0.7436 1.5254 -0.9515 1.0659 0.3633 -0.6522 0.1277 -0.633 -2.2192 -2.0449 0.8336 0.6592 -1.5134 -0.7527 -2.5981 -2.4238 1.672 -0.3533 -3.0314 -1.0756 -1.5543 0.1301 -2.5479 2.084 -0.9671 1.6719 -1.5543 0.5484 -1.0756 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 16 17 18 19 20 22 23 25 25 26 28 29 30 16 17 15 18 19 22 23 21 20 21 24 24 26 28 29 31 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 645 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003C60C1000580000000015000001E04100000000C08C1D80430C183C00008880225525000820000250A1008881D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-benzylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-benzylpiperazine-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 2021.10.14 3-(4-benzylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-(phenylmethyl)piperazin-1-yl]carbonyl-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-benzylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H23N3O2S/c29-24-20-8-4-5-9-22(20)31-23-11-10-19(16-21(23)26-24)25(30)28-14-12-27(13-15-28)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VSNHOBIGFREGRI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.15109816 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H23N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2)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 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.15109816 31 0 0 0 0 0 0 0 1 -1