60622718 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 16 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 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 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 27 28 28 29 30 31 31 20 22 12 24 31 27 31 9 11 12 10 16 17 15 20 32 10 33 34 35 36 14 37 38 13 15 39 40 18 19 22 41 42 43 44 45 46 23 47 25 48 21 26 28 49 29 32 26 27 29 51 50 30 30 52 53 54 55 56 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 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 56 6.7796 4.6215 11.2375 11.2375 4.8025 6.9726 7.5887 4.7579 5.3903 6.3848 3.808 5.2092 6.2038 3.4013 6.6105 7.9671 6.5659 3.989 2.4067 7.6932 8.5592 6.1105 3.5823 10.2913 2 9.4252 10.2913 8.5592 2.5878 9.4252 11.8211 4.1701 5.5612 4.833 6.2139 6.9421 3.2064 3.8512 6.8054 6.1605 7.9023 8.5837 8.0319 7.1323 6.3137 5.9995 4.6056 2.0423 5.4939 9.4252 1.3834 8.0223 2.3356 9.4252 12.282 12.282 -3.1531 -1.3349 -2.9416 -4.5511 0.3877 1.9012 -1.7518 4.7464 1.1967 1.0922 0.4922 -0.5259 -0.6304 1.4058 -1.5439 1.7967 2.8147 2.2148 1.5103 -2.7464 -3.2464 -2.4099 3.1283 -3.2464 2.4238 -2.7464 -4.2464 -4.2464 3.2329 -4.7464 -3.7464 3.9373 1.7927 1.4685 0.4962 0.8204 0.3422 -0.1263 -0.4804 -0.0119 1.1801 1.7319 2.4133 3.0669 3.3811 2.5626 2.15 1.0087 -2.4748 -2.1264 2.4886 -4.5564 3.7992 -5.3664 -4.1611 -3.3316 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 14 14 15 18 19 21 21 23 24 24 25 27 28 20 22 15 20 18 19 22 23 25 26 28 29 26 27 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 683 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07BB00040000000000000000000000000016240000030600000000000004801D000001E04000000000C0CC5DE07B28F93081408BC0725725400A2F8A0612A380888353EAC981DE6BAA4F51BB4302A64C611AEA80FB0D0520E20000300000040004000060000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-<I>N</I>-[(3-cyanophenyl)methyl]-<I>N</I>-[2-(dimethylamino)ethyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-(3-cyanobenzyl)-N-[2-(dimethylamino)ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24N4O3S/c1-27(2)8-9-28(14-18-5-3-4-17(10-18)13-25)23(29)12-20-15-32-24(26-20)19-6-7-21-22(11-19)31-16-30-21/h3-7,10-11,15H,8-9,12,14,16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KEEJPUWAIGOFIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.15691181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCN(CC1=CC(=CC=C1)C#N)C(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCN(CC1=CC(=CC=C1)C#N)C(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.15691181 32 0 0 0 0 0 0 0 1 -1