27041791 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 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 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 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 24 24 25 25 26 26 26 21 25 12 27 7 8 11 9 10 12 18 27 43 9 28 29 10 30 31 32 33 34 35 14 15 13 16 19 17 36 20 37 18 38 22 26 21 23 39 22 40 23 42 41 25 27 44 45 46 47 48 49 50 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 3.5984 7.0405 2 9.6482 7.9123 3.5984 9.6443 8.7841 8.7764 7.9162 10.5161 7.0444 6.1803 10.52 11.3802 5.2742 11.3879 4.3802 6.1803 12.2482 4.3802 12.252 5.2742 2.1896 2.6235 11.3918 2.6235 10.2553 9.8541 8.3874 9.1844 9.1731 8.376 7.3052 7.7064 9.9842 11.3778 5.267 6.716 12.7839 5.267 12.7902 3.7364 1.7049 1.7049 2.019 2.6235 10.7718 11.3942 12.0118 -0.406 2.7416 2.4003 0.2517 1.245 1.841 1.2517 -0.2517 1.7483 0.245 -0.245 1.7416 1.2383 -1.245 0.2583 1.7522 -1.7416 1.2175 0.1967 -0.2383 0.2175 -1.2383 -0.3172 0.7175 -0.1835 -2.7416 1.6185 1.1464 1.8351 -0.7281 -0.7251 2.2248 2.2217 0.3503 -0.3384 -1.557 0.8783 2.3721 -0.1154 0.0738 -0.9371 -1.5462 2.4454 1.1041 0.3309 -0.3214 -0.8035 -2.744 -3.3616 -2.7392 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 13 14 15 16 17 18 19 20 21 14 15 16 19 17 20 18 22 21 23 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08C5D804B2C183C00008880225525000820000250A1008881D0864C8086032E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[4-(m-tolyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[[4-(3-methylphenyl)-1-piperazinyl]-oxomethyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[4-(3-methylphenyl)piperazine-1-carbonyl]-3,5-dihydro-2<I>H</I>-1,5-benzothiazepin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[4-(3-methylphenyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[4-(3-methylphenyl)piperazin-1-yl]carbonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[4-(m-tolyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H23N3O2S/c1-15-3-2-4-17(13-15)23-8-10-24(11-9-23)21(26)16-5-6-19-18(14-16)22-20(25)7-12-27-19/h2-6,13-14H,7-12H2,1H3,(H,22,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GSYVOFNQLTZKPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.15109816 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H23N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SCCC(=O)N4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SCCC(=O)N4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.15109816 27 0 0 0 0 0 0 0 1 -1