60346744 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 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 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 13 14 14 14 15 16 16 17 19 19 20 20 21 21 22 22 22 23 23 23 24 25 26 26 26 27 27 27 13 14 12 18 7 11 12 9 18 35 21 26 27 10 28 29 12 15 16 13 15 19 20 22 30 31 17 18 23 32 33 17 34 36 24 37 25 38 24 25 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1 1 2 2 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 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 1 18 23 32 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 11.598 8.0718 13.3301 7.2 11.598 2.8641 6.3359 8.932 10.732 5.4679 7.1961 8.0679 10.732 12.4641 9.8381 8.932 9.8381 12.4641 4.6038 5.4641 3.732 6.3282 13.3301 3.7359 4.5961 2 2.8602 5.9392 6.7362 7.8071 7.4059 12.4641 9.8452 8.3963 11.598 9.8452 4.6062 5.9998 6.6361 5.79 6.0202 13.6401 13.867 13.0201 3.2002 4.5937 1.6879 1.4643 2.3121 3.4802 2.8578 2.2402 1.0342 -1.99 -0.9658 -0.4933 -0.9658 0.99 -0.9967 -0.4866 -0.4658 -0.5 0.5067 -0.99 0.5342 0.5342 -1.0005 0.555 1.0688 -0.4658 -1.0033 0.5 0.4933 1.0033 1.0342 -0.5067 0.9967 0.4866 1.99 -1.4731 -1.4701 0.4014 1.0901 1.1542 -1.6204 0.8671 -1.5858 1.6888 -1.6233 0.8121 1.5415 1.3113 0.4652 0.4972 1.3442 1.5711 -0.8187 1.6166 1.0224 0.1746 -0.0491 1.9924 2.61 1.9876 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 9 9 10 10 13 14 16 19 20 21 21 15 16 13 15 19 20 17 23 17 24 25 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 534 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C6080000000000000B14000001E04100000000C08C5D804B2C183C00008880225525000820000250A1008881D0864C8082032E09591842108609600E8C9871C88008E18000040000001003000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[4-(dimethylamino)phenyl]methyl]-<I>N</I>-ethyl-2-methyl-3-oxo-4<I>H</I>-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-2-methyl-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(dimethylamino)benzyl]-N-ethyl-3-keto-2-methyl-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H25N3O2S/c1-5-24(13-15-6-9-17(10-7-15)23(3)4)21(26)16-8-11-19-18(12-16)22-20(25)14(2)27-19/h6-12,14H,5,13H2,1-4H3,(H,22,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IPVZUCYTZKRUEY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.16674822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H25N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC1=CC=C(C=C1)N(C)C)C(=O)C2=CC3=C(C=C2)SC(C(=O)N3)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC1=CC=C(C=C1)N(C)C)C(=O)C2=CC3=C(C=C2)SC(C(=O)N3)C 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 2021.05.07 383.16674822 27 1 0 1 0 0 0 0 1 -1