6603344 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 17 16 8 8 7 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 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 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 15 16 16 18 18 19 19 20 21 21 21 23 24 24 24 25 25 26 26 27 27 27 28 28 28 30 30 31 55 22 27 17 22 29 14 15 36 12 39 40 8 17 22 23 29 46 11 12 32 33 13 15 17 34 14 16 18 35 19 37 20 38 20 41 42 23 24 25 26 28 43 44 30 45 31 47 29 48 49 50 51 52 31 53 54 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 12 6 10 17 34 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 51 52 53 54 55 10.0138 4.5105 4.2286 3.8957 3.2152 5.1722 5.7666 5.7684 5.5439 3.5259 3.2152 4.5044 2.269 2.269 3.7988 1.403 4.815 1.403 0.5369 0.5369 5.907 4.8178 5.2366 6.8848 5.5996 4.2588 5.1809 7.5552 4.8735 4.6218 3.9514 3.5053 2.912 4.3118 4.4188 3.4078 1.403 1.403 5.7789 4.9796 0 0 6.6515 7.41 6.0153 6.1502 3.8431 5.5618 5.7288 8.0152 7.9708 7.0951 4.4312 3.3452 11.0138 6.2411 7.1016 5.342 9.0048 0.8153 2.8372 4.8394 5.8394 9.5372 3.3752 2.4247 3.5815 2.12 1.12 1.62 2.62 4.532 0.62 2.12 1.12 11.2308 6.15 10.4888 11.0211 12.1823 10.6984 7.8436 11.7631 8.7952 12.3919 11.65 3.9949 3.4626 2.9922 1.62 0.2259 3.24 0 2.965 2.2478 2.43 0.81 10.4467 10.6917 12.6424 9.4072 10.2383 7.3544 8.1337 11.3475 12.2232 12.1788 12.9819 11.7799 6.2411 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 7 7 8 11 11 12 13 13 14 16 18 19 21 21 23 25 26 30 17 22 14 15 8 17 22 13 15 6 14 16 18 19 20 20 23 25 26 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000440000000000000000000000000162C0000030600000000000005801FC00001E04180000000C28C5DE04BEC0F2C99448AA03357754009280207902301AD9A1B864980A60F2C091918D2008649C00C8C80798D9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2-ethylphenyl)acetamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-[(1<I>S</I>)-1-amino-2-(1<I>H</I>-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-<I>N</I>-(2-ethylphenyl)acetamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-[(1S)-1-azanyl-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)ethanamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2-ethylphenyl)acetamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N5O2S.ClH/c1-2-14-7-3-5-9-18(14)25-20(28)13-30-22-27-26-21(29-22)17(23)11-15-12-24-19-10-6-4-8-16(15)19;/h3-10,12,17,24H,2,11,13,23H2,1H3,(H,25,28);1H/t17-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OPEFYTUMEVROIB-LMOVPXPDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.1339239 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24ClN5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1NC(=O)CSC2=NN=C(O2)C(CC3=CNC4=CC=CC=C43)N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1NC(=O)CSC2=NN=C(O2)[C@H](CC3=CNC4=CC=CC=C43)N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.1339239 31 1 1 0 0 0 0 0 2 -1