68254577 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 9 9 8 8 8 7 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 24 26 26 27 27 27 28 29 29 29 30 30 30 31 31 32 33 21 24 33 33 17 25 32 11 16 17 13 15 44 22 25 27 31 32 64 12 13 34 14 35 36 37 38 15 39 40 41 42 18 19 43 20 45 46 47 48 49 50 23 26 25 29 30 23 24 51 28 28 52 31 53 54 55 56 57 58 59 60 61 62 63 33 65 1 1 1 1 2 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 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 7 13 12 34 2 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 12.1304 10.3984 6.0061 11.2644 12.1304 5.1343 2.5381 9.5323 10.3984 4.2702 4.274 3.4022 3.4099 2.542 5.1304 6.0022 4.2625 5.9945 6.8663 10.3984 8.6663 7.7724 8.6663 10.3984 6.8663 9.5323 7.7724 11.3984 10.8984 10.3984 11.2644 11.2644 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 6.3306 8.9218 9.3203 7.7795 11.3984 12.0184 11.3984 11.4353 11.2084 10.3614 11.0089 10.6104 9.8614 11.8013 3.067 -3.433 -3.433 0.0428 1.067 -1.433 1.5395 1.0295 1.067 -1.433 1.0362 0.0362 1.5328 -0.4672 0.0295 2.5395 1.0428 3.0362 3.0428 1.5462 2.567 1.567 1.0323 2.567 1.567 2.5878 0.067 3.1016 2.567 3.433 -0.433 -1.933 -2.933 1.6562 -0.5456 0.1462 2.0093 2.0062 -0.9436 -0.9406 0.1348 -0.5539 2.2274 1.3374 3.5743 3.3441 2.498 2.5071 3.3549 3.5786 0.4124 2.8999 0.1746 -0.5156 3.7216 1.947 2.567 3.187 3.123 3.97 3.743 -0.5407 0.1496 -1.743 -2.623 6 8 8 8 8 8 8 11 20 20 22 22 24 26 7 23 26 23 24 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 737 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB1804000000000000000000000000000000000003C5880000000000000B10000001F04100000000C28C1D81432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-isopropyl-2,2-dimethyl-3-oxo-N-[(3R)-3-piperidyl]-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[2-[(2,2-difluoro-1-oxoethyl)amino]ethyl]-2,2-dimethyl-3-oxo-N-[(3R)-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-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-<I>N</I>-[(3<I>R</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-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2-dimethyl-3-oxo-N-[(3R)-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-[2-[2,2-bis(fluoranyl)ethanoylamino]ethyl]-2,2-dimethyl-3-oxidanylidene-N-[(3R)-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 4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-isopropyl-3-keto-2,2-dimethyl-N-[(3R)-3-piperidyl]-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H32F2N4O3S/c1-14(2)29(16-6-5-9-26-13-16)21(31)15-7-8-18-17(12-15)28(22(32)23(3,4)33-18)11-10-27-20(30)19(24)25/h7-8,12,14,16,19,26H,5-6,9-11,13H2,1-4H3,(H,27,30)/t16-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IOKSLWRSLYVLQZ-MRXNPFEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.21631839 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H32F2N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N(C1CCCNC1)C(=O)C2=CC3=C(C=C2)SC(C(=O)N3CCNC(=O)C(F)F)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N([C@@H]1CCCNC1)C(=O)C2=CC3=C(C=C2)SC(C(=O)N3CCNC(=O)C(F)F)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.21631839 33 1 1 0 0 0 0 0 1 -1