60489810 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 24 24 24 22 24 11 25 7 8 11 10 12 13 21 25 52 9 26 27 10 28 29 14 15 30 31 32 16 17 33 34 18 35 36 37 38 39 40 41 42 19 20 43 44 45 46 47 48 21 49 23 50 22 23 51 25 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 51 52 53 54 10.6882 7.1962 12.4583 6.3301 3.732 10.6882 6.3301 5.4641 5.4641 4.5981 7.1962 2.866 3.732 5.4641 4.5981 8.0622 2 2.866 8.9282 8.0622 9.7942 9.7942 8.9282 11.5942 11.5942 6.9407 6.5422 5.0656 5.8626 5.4641 4.9966 4.1996 3.2646 2.4675 3.9441 4.3426 6.0841 5.4641 4.8441 4.2881 4.0611 4.9081 1.69 1.4631 2.31 2.556 2.3291 3.176 8.9282 7.5252 8.9282 10.681 12.2051 11.8033 1.2847 -1.75 -0.7742 -0.25 -0.75 -0.7847 0.75 -0.75 1.25 -0.25 -0.75 -0.25 -1.75 2.25 0.75 -0.25 -0.75 -2.25 -0.75 0.75 -0.25 0.75 1.25 0.7708 -0.2708 0.6423 1.3326 -1.225 -1.225 0.63 0.2249 0.2249 0.2249 0.2249 -2.3326 -1.6423 2.25 2.87 2.25 1.2869 0.44 0.2131 -0.2131 -1.06 -1.2869 -1.7131 -2.56 -2.7869 -1.37 1.06 1.87 -1.4046 0.6647 1.3545 8 8 8 8 8 8 16 16 19 20 21 22 19 20 21 23 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 454 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C4000000000000000B10000001E04100000000D08C5D804B2C183C00008880225525000820000250A1008881D0864C8086032E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-N-isobutyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(diethylamino)ethyl]-<I>N</I>-(2-methylpropyl)-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-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-N-isobutyl-3-keto-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H29N3O2S/c1-5-21(6-2)9-10-22(12-14(3)4)19(24)15-7-8-17-16(11-15)20-18(23)13-25-17/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3,(H,20,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GDNSHMIFLRTQDZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.19804835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H29N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCN(CC(C)C)C(=O)C1=CC2=C(C=C1)SCC(=O)N2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCN(CC(C)C)C(=O)C1=CC2=C(C=C1)SCC(=O)N2 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 2021.05.07 363.19804835 25 0 0 0 0 0 0 0 1 -1