68663076 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 57 58 59 60 61 62 63 64 65 16 8 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 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 23 25 25 25 26 27 27 27 28 28 28 29 29 30 30 30 20 23 14 24 29 30 8 13 14 10 12 41 18 21 24 9 10 31 11 32 33 34 35 12 36 37 38 39 15 16 40 17 42 43 44 45 46 47 19 22 19 20 48 26 25 49 50 26 51 24 28 52 27 53 54 55 29 56 57 58 59 60 61 62 63 64 65 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 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 5 9 10 31 3 1 23 1 24 28 52 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 57 58 59 60 61 62 63 64 65 9.5323 6.0061 11.2644 11.2644 5.1343 2.5381 9.5323 4.2702 4.274 3.4022 3.4099 2.542 5.1304 6.0022 4.2625 5.9945 6.8663 8.6663 7.7724 8.6663 9.5323 6.8663 10.3984 10.3984 10.3984 7.7724 10.3984 11.2644 11.2644 12.1304 4.2678 4.4883 4.8842 3.7989 3.0019 3.0132 3.8103 1.931 2.3322 4.5947 2 4.5704 3.7243 3.9545 6.3066 6.5302 5.6824 7.7795 8.9218 9.3203 6.3306 10.3984 11.0089 10.6104 7.7795 9.7878 10.1863 11.5744 11.8013 10.9544 11.875 11.4764 11.8204 12.6673 12.4404 3.2327 0.2085 1.2327 -2.7673 1.7052 1.1952 1.2327 1.2018 0.2019 1.6985 -0.3015 0.1952 2.7052 1.2085 3.2018 3.2085 1.7118 1.7327 1.198 2.7327 0.2327 2.7535 2.7327 1.7327 -0.2673 3.2673 -1.2673 3.2327 -1.7673 -3.2673 1.8218 -0.3799 0.3119 2.175 2.1719 -0.778 -0.7749 0.3005 -0.3882 2.3931 1.5031 3.74 3.5098 2.6637 2.6728 3.5206 3.7442 0.578 0.3403 -0.3499 3.0656 3.3527 -0.375 0.3153 3.8873 -1.1597 -1.8499 2.6957 3.5427 3.7696 -1.875 -1.1847 -3.8043 -3.5773 -2.7304 3 8 8 8 8 8 8 3 8 17 17 18 18 20 22 23 5 19 22 19 20 26 26 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 588 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371F07B30004000000000000000000000000000000000003C5880000000000000B10000001E04100000000C28E5D806B2C183C00408880225525000820000250A1008889D0864C8086032E09591942108649600E8C9873C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-isopropyl-4-(4-methoxybutyl)-2-methyl-3-oxo-N-(3-piperidyl)-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methoxybutyl)-2-methyl-3-oxo-N-(3-piperidinyl)-N-propan-2-yl-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methoxybutyl)-2-methyl-3-oxo-<I>N</I>-piperidin-3-yl-<I>N</I>-propan-2-yl-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methoxybutyl)-2-methyl-3-oxo-N-piperidin-3-yl-N-propan-2-yl-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methoxybutyl)-2-methyl-3-oxidanylidene-N-piperidin-3-yl-N-propan-2-yl-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-isopropyl-3-keto-4-(4-methoxybutyl)-2-methyl-N-(3-piperidyl)-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H35N3O3S/c1-16(2)26(19-8-7-11-24-15-19)23(28)18-9-10-21-20(14-18)25(12-5-6-13-29-4)22(27)17(3)30-21/h9-10,14,16-17,19,24H,5-8,11-13,15H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NSGTXGIMLRLYHS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.23991316 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H35N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)N(C3CCCNC3)C(C)C)CCCCOC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=O)N(C2=C(S1)C=CC(=C2)C(=O)N(C3CCCNC3)C(C)C)CCCCOC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.23991316 30 2 0 2 0 0 0 0 1 -1