69993614 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 24 24 25 26 27 27 27 19 20 13 26 7 8 37 9 13 38 23 26 47 9 11 28 10 12 29 10 30 31 32 12 33 34 35 36 14 15 16 17 39 18 40 19 41 19 42 21 22 23 43 24 44 25 25 45 46 27 48 49 50 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 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 7 4 11 9 28 2 1 8 4 10 12 29 1 1 9 5 7 10 30 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 7.6865 6.5696 12.2449 3.6823 4.9999 10.8261 3.2045 2.9457 4.5772 4.9193 1.8056 1.5468 5.9961 6.4187 5.8451 7.4149 6.2677 7.8375 7.2639 8.6827 9.2563 9.1053 10.2525 10.1015 10.6751 11.8223 12.3958 3.4245 2.7257 4.1453 5.1136 5.505 2.0005 1.2116 0.9528 1.3518 3.9923 4.6442 5.2275 7.7705 5.9121 8.4551 8.9943 8.7497 10.3636 11.2928 10.564 11.888 12.7515 12.9037 -3.3078 1.1366 -2.8373 3.8515 0.4046 -1.8438 1.9029 2.8688 1.3109 2.2506 1.3941 2.36 0.3174 -0.5889 -1.408 -0.676 -2.3143 -1.5823 -2.4015 -3.3949 -2.5758 -4.3012 -2.663 -4.3884 -3.5692 -1.931 -1.1118 1.0819 3.6899 0.8662 2.8394 2.0474 0.8056 1.2163 2.1823 2.9486 4.3884 -0.1033 -1.354 -0.1681 -2.8222 -1.6364 -2.0139 -4.8091 -4.9503 -3.6233 -1.2819 -0.7562 -0.6039 -1.4674 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 14 14 15 16 17 18 20 20 21 22 23 24 28 29 5 15 16 17 18 19 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C000003060C0000000000000014000001E04100000000C28C1D80432C182C00008880225525000820000250A100888990864C8086032E0D59194210C609600E8C9871888008E10000000200000002000000048000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)sulfanyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-acetamidophenyl)thio]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)sulfanyl-<I>N</I>-[(1<I>S</I>,2<I>R</I>,4<I>R</I>)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)sulfanyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)sulfanyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-acetamidophenyl)thio]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23N3O2S/c1-13(25)22-15-3-2-4-18(11-15)27-17-8-5-14(6-9-17)21(26)24-20-12-16-7-10-19(20)23-16/h2-6,8-9,11,16,19-20,23H,7,10,12H2,1H3,(H,22,25)(H,24,26)/t16-,19+,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WYPLUTFHFHSUIB-LSTHTHJFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.15109816 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC(=CC=C1)SC2=CC=C(C=C2)C(=O)NC3CC4CCC3N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC(=CC=C1)SC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.15109816 27 3 3 0 0 0 0 0 1 -1