60240826 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 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 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 12 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 20 21 21 22 23 23 23 24 27 27 28 29 29 29 20 22 26 25 7 8 12 19 25 49 21 26 51 9 30 31 10 32 33 11 34 35 11 36 37 38 39 13 40 41 14 15 17 42 18 43 17 18 19 44 45 46 47 26 29 48 22 24 27 24 25 28 50 28 52 53 54 55 56 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 20 1 26 29 48 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 54 55 56 13.3301 15.0621 9.8038 3.732 8.932 13.3301 2.8641 3.7359 2 2.8718 2.0038 4.5961 5.4641 5.4679 6.3282 7.2 6.3359 7.1961 8.0679 14.1961 12.4641 12.4641 10.664 11.5701 9.8 14.1961 11.5701 10.664 15.0621 3.2608 2.4637 3.9502 4.346 1.7857 1.3898 2.4751 3.2722 1.3929 1.794 4.9928 4.1958 4.9322 6.3258 6.3383 7.7318 7.6712 8.4683 14.1961 8.9296 11.5773 13.3301 11.5773 10.1283 15.3721 15.5991 14.7521 1.4947 -0.5053 -1.5294 0.9472 -0.0328 -0.5053 1.4439 -0.0528 0.9405 -0.5561 -0.0595 1.4506 0.9539 -0.0461 1.4572 -0.0394 -0.5428 0.9606 -0.5361 0.9947 -0.0053 0.9947 -0.0261 -0.5399 -0.5294 -0.0053 1.5294 1.0156 1.4947 1.9204 1.9173 -0.6346 0.0572 1.5223 0.8305 -1.0326 -1.0295 0.0459 -0.6429 1.927 1.924 -0.3582 2.0772 -1.1628 1.2726 -1.0126 -1.0095 1.6147 0.5872 -1.1599 -1.1253 2.1494 1.3276 0.9578 1.8047 2.0317 8 8 8 8 8 8 3 8 8 8 8 8 8 13 13 14 15 16 16 20 21 21 22 23 23 27 14 15 17 18 17 18 29 22 24 27 24 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 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 00000371E07B30004000000000000000000000000000000000003C7881000000000000B14000001E04100000000C08C5D804B2C183C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E5000004000000100A000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-3-oxo-N-[[4-(1-piperidylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-3-oxo-N-[[4-(1-piperidinylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-3-oxo-<I>N</I>-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4<I>H</I>-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-3-oxidanylidene-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-keto-2-methyl-N-[4-(piperidinomethyl)benzyl]-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3O2S/c1-16-22(27)25-20-13-19(9-10-21(20)29-16)23(28)24-14-17-5-7-18(8-6-17)15-26-11-3-2-4-12-26/h5-10,13,16H,2-4,11-12,14-15H2,1H3,(H,24,28)(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BGZWTXSBTTYZJQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.18239829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NCC3=CC=C(C=C3)CN4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NCC3=CC=C(C=C3)CN4CCCCC4 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 2021.05.07 409.18239829 29 1 0 1 0 0 0 0 1 -1