67242432 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 16 9 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 16 16 17 17 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 9 10 26 13 18 7 8 13 17 18 40 10 11 9 27 28 29 30 14 12 31 15 18 20 15 32 33 17 19 34 35 36 37 21 38 39 22 23 41 42 43 24 44 25 45 26 46 26 47 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 9.8222 13.2513 8.9388 6.3301 9.8222 5.4641 8.9282 10.7282 10.7282 8.9282 8.0622 7.1962 9.8106 8.0622 7.1962 3.732 4.5981 6.3301 2.866 10.6708 2 11.5425 10.6592 12.4027 11.5194 12.3911 10.9373 11.3391 11.3391 10.9373 8.0622 8.0622 6.6592 4.1306 3.3335 4.1996 4.9966 2.4675 3.2646 5.4641 2.31 1.4631 1.69 11.5497 10.1187 12.9432 11.5122 2.5546 -2.5546 -1.0046 -0.4801 0.4853 1.0199 1.0199 0.9991 2.0407 2.0199 0.5199 1.0199 -0.5147 2.5199 2.0199 1.0199 0.5199 0.5199 0.5199 -1.0246 1.0199 -0.5347 -2.0246 -1.0447 -2.5346 -2.0446 0.4154 1.1052 1.9346 2.6244 -0.1001 3.1399 2.3299 1.4949 1.4949 0.045 0.045 0.045 0.045 1.6399 1.5569 1.3299 0.483 0.0853 -2.3284 -0.7409 -3.1545 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 11 12 14 20 20 22 23 24 25 10 11 14 12 15 15 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 496 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 00000371E07B31004000000000000000000000000000000000003C6080000000000000B14000001F04100000000C08C5D80CB2C183C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-4-[(4-fluorophenyl)-oxomethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-4-(4-fluorophenyl)carbonyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H21FN2O2S/c1-2-3-10-22-19(24)15-6-9-18-17(13-15)23(11-12-26-18)20(25)14-4-7-16(21)8-5-14/h4-9,13H,2-3,10-12H2,1H3,(H,22,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HITPOMMVTVLUHZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.13077725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H21FN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC(=O)C1=CC2=C(C=C1)SCCN2C(=O)C3=CC=C(C=C3)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC(=O)C1=CC2=C(C=C1)SCCN2C(=O)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.13077725 26 0 0 0 0 0 0 0 1 -1