53347899 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 66 67 68 69 16 16 9 9 9 9 9 9 8 8 8 8 8 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 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 2 2 3 4 5 6 7 8 11 12 12 13 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 27 27 28 28 29 31 31 32 33 33 34 35 35 36 36 37 37 38 38 39 39 41 41 41 42 43 9 10 17 27 30 34 42 42 42 43 43 43 26 40 41 44 68 45 69 44 45 21 24 26 30 55 29 32 30 33 22 26 46 23 47 48 25 49 50 25 51 52 53 54 28 29 31 56 57 32 58 59 34 35 60 36 37 38 61 39 62 40 63 40 64 65 66 67 44 45 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 21 17 26 22 46 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 66 67 68 69 12.9199 8.5422 0 0.366 1.366 8.1982 8.5643 9.5643 13.9199 11.9199 11.1878 6.7461 2.5981 10.7963 1.732 9.9303 12.9199 10.3218 13.7859 9.3512 12.0538 12.0538 12.9199 13.7859 13.7859 11.1878 12.9199 12.0538 13.7859 9.4558 12.0538 12.9199 8.3731 7.8731 7.9664 8.5541 6.9718 8.1474 6.5651 7.1529 5.7516 0.866 9.0643 1.732 9.9303 12.0538 11.8418 11.4433 13.3184 12.5213 13.9979 14.3965 14.3965 13.9979 10.3218 11.5169 14.3228 11.5169 12.9199 7.2565 9.1707 6.6074 8.5118 5.9485 5.6868 5.135 5.8164 3.135 11.3332 4.5778 5.9845 5.3924 6.7584 5.0264 10.4187 11.7847 10.0527 4.5778 4.5778 4.5778 0.7211 5.8924 10.9187 7.3924 12.4187 5.5778 6.0778 2.0778 4.5832 6.0778 7.0778 7.5778 6.0778 7.0778 5.5778 3.5778 3.0778 3.0778 5.5778 2.0778 1.5778 4.3753 5.2413 3.4618 2.6528 3.3572 1.7392 2.4437 1.6347 0.6166 5.8924 10.9187 6.3924 11.4187 5.4578 7.6604 6.9701 8.0527 8.0527 5.4951 6.1854 6.9701 7.6604 6.6978 3.3878 3.3878 1.7678 0.9577 5.3062 2.7176 3.8588 1.2376 2.3789 1.2332 0.5518 0 6.2024 11.2287 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 2 2 19 19 20 20 21 27 27 28 31 33 35 35 36 37 38 39 30 34 29 32 30 33 26 28 29 31 32 34 36 37 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 792 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBDC06000000000000000000000000001600000003C588000000000000001F000001F04104800000C2CC5DE16BF9F92C8160AAC0335F77C70C2F8B9712A3909D83DBE6C988C66F2E4B9BB9430286CD113C8E82798D8830E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-(3-pyridylsulfonyl)piperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-1-(3-pyridinylsulfonyl)-2-piperidinecarboxamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-<I>N</I>-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonyl-piperidine-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-(3-pyridylsulfonyl)pipecolinamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N4O4S2.2C2HF3O2/c1-29-16-9-7-15(8-10-16)18-14-30-21(23-18)24-20(26)19-6-2-3-12-25(19)31(27,28)17-5-4-11-22-13-17;2*3-2(4,5)1(6)7/h4-5,7-11,13-14,19H,2-3,6,12H2,1H3,(H,23,24,26);2*(H,6,7)/t19-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CPDVESDMOVAASK-JQDLGSOUSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 686.09397506 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H24F6N4O8S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 686.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CN=CC=C4.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CN=CC=C4.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 213 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 686.09397506 45 1 1 0 0 0 0 0 3 -1