4009042 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 16 8 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 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 7 7 7 8 8 8 8 9 9 9 10 10 11 11 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 23 23 24 24 25 26 27 28 28 28 29 29 29 12 14 25 28 26 29 22 10 11 12 12 13 18 22 43 9 10 30 31 11 32 33 34 35 36 37 14 15 38 16 17 19 39 20 40 19 20 41 42 22 23 24 26 44 25 45 27 27 46 47 48 49 50 51 52 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 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 5.0981 2 5.4641 2.866 3.5103 3.7891 4.5981 3.0103 2.2013 3.8193 2.5103 4.0981 4.5981 5.4071 4.5981 5.4641 3.732 4.5981 5.4641 3.732 3.732 3.732 4.5981 2.866 2.866 4.5981 3.732 2 5.4641 3.4252 2.5954 1.8913 1.6349 4.3857 4.1293 1.9038 2.5751 5.9967 6.001 3.1951 6.001 3.1951 5.135 5.135 2.3291 3.732 1.38 2 2.62 4.8441 5.4641 6.0841 3.8455 -5.1934 -5.1934 -1.6934 4.6545 2.8944 -1.6934 6.1934 5.6056 5.6056 4.6545 3.8455 2.3066 2.8944 1.3066 0.8066 0.8066 -0.6934 -0.1934 -0.1934 -3.1934 -2.1934 -3.6934 -3.6934 -4.6934 -4.6934 -5.1934 -6.1934 -6.1934 6.6541 6.6541 6.1425 5.3534 5.3534 6.1425 4.5256 4.0379 2.7028 1.1166 1.1166 -0.5034 -0.5034 -2.0034 -3.3834 -3.3834 -5.8134 -6.1934 -6.8134 -6.1934 -6.1934 -6.8134 -6.1934 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 13 15 15 16 17 18 18 21 21 23 24 25 26 12 14 12 13 14 16 17 19 20 19 20 23 24 26 25 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 525 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 1 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 00000371E07B3000400000000000000000000000000162C0000030600000000000000001D000001E04100000000C0CC5DE06B3D793C81408AC032572740082F8A9652A380988353E6CD88C27B2E4BD9B8431286DD417C8E9A7BAE89C8E08000108000000001000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-[2-(1-pyrrolidinyl)-4-thiazolyl]phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-<I>N</I>-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-dimethoxy-N-[4-(2-pyrrolidinothiazol-4-yl)phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O3S/c1-27-18-11-16(12-19(13-18)28-2)21(26)23-17-7-5-15(6-8-17)20-14-29-22(24-20)25-9-3-4-10-25/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IUIIZFQILUUWLT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.14601278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N4CCCC4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N4CCCC4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.14601278 29 0 0 0 0 0 0 0 1 -1