76382336 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 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 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 16 16 17 17 18 18 19 20 21 22 22 22 23 25 25 26 26 27 27 28 20 23 15 24 7 9 12 11 15 42 19 24 49 8 11 29 10 30 31 10 32 33 34 35 36 37 13 38 39 14 40 41 43 44 45 16 17 18 19 46 21 47 20 21 48 23 24 25 26 27 50 28 51 28 52 53 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 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 8 11 29 3 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 9.734 5.6778 10.6679 3.5863 5.1608 9.234 3.4708 2.4904 2.6773 2 4.2064 4.4578 4.4689 5.3404 5.8965 6.851 7.62 7.0827 8.6105 8.833 8.0804 10.8574 10.6349 10.234 11.848 11.3875 12.617 12.3852 4.052 2.6754 1.9212 2.1798 2.9933 1.4944 1.5903 4.4914 3.7136 5.0696 4.6634 3.8572 4.2634 5.2965 5.0364 5.8808 5.6445 7.489 6.6299 8.2254 8.965 11.9789 11.2425 13.2087 12.838 -0.1942 2.1086 2.8974 -0.9167 0.4555 1.9964 0.0766 0.2736 -1.3336 -0.5979 0.7539 -1.4071 -2.407 -2.8974 1.1328 0.8344 1.5369 -0.1812 1.2146 0.2397 -0.4805 1.2146 0.2397 1.9964 1.5369 -0.4805 0.8343 -0.1812 -0.1392 0.8654 0.5195 -1.7036 -1.867 -0.2391 -1.0632 1.3045 1.1302 -1.508 -0.8222 -2.3061 -2.992 -0.1495 -3.4377 -3.2014 -2.357 2.143 -0.6046 -1.0833 2.555 2.1429 -1.0834 1.0194 -0.6047 3 8 8 8 8 8 8 8 8 8 8 8 8 7 16 16 17 18 19 20 22 22 23 25 26 27 11 17 18 19 21 20 21 23 25 26 27 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 572 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-[(1-propylpyrrolidin-2-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-[(1-propyl-2-pyrrolidinyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-<I>N</I>-[(1-propylpyrrolidin-2-yl)methyl]-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-[(1-propylpyrrolidin-2-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxidanylidene-N-[(1-propylpyrrolidin-2-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-keto-N-[(1-propylpyrrolidin-2-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25N3O2S/c1-2-11-25-12-5-6-16(25)14-23-21(26)15-9-10-20-18(13-15)24-22(27)17-7-3-4-8-19(17)28-20/h3-4,7-10,13,16H,2,5-6,11-12,14H2,1H3,(H,23,26)(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZXMJIJPQHDGODS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.16674822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.16674822 28 1 0 1 0 0 0 0 1 -1