60475528 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 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 22 22 23 23 24 24 25 26 27 28 28 28 29 29 29 21 27 11 18 24 28 11 12 35 18 21 40 20 21 9 10 11 30 10 31 32 33 34 13 14 15 36 16 37 17 38 17 39 18 20 22 23 27 25 41 26 42 25 26 43 44 45 29 46 47 48 49 50 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 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 5.8412 2.4341 3.3001 2.181 4.1662 5.0322 4.2232 3.3001 2.8001 3.8001 3.3001 4.1662 3.3001 5.0322 3.3001 5.0322 4.1662 4.1662 3.9444 4.5322 5.0322 2.9499 4.3511 2.7688 2.3621 3.7634 5.5322 2.5878 2 3.899 2.2175 2.6925 3.9078 4.3828 4.7031 2.7632 5.5691 2.7632 5.5691 5.5691 2.6977 4.9677 1.7455 4.0155 5.8966 3.1018 3.0185 2.5016 1.6356 1.4984 1.2721 -4.8157 -0.3157 5.4592 -4.8157 -0.3157 1.2721 -6.3157 -7.1818 -7.1818 -5.3157 -3.8157 -3.3157 -3.3157 -2.3157 -2.3157 -1.8157 -0.8157 3.0321 2.2231 0.6843 2.9276 3.9457 4.6502 3.7366 4.7547 2.2231 6.3727 7.1818 -6.1553 -6.9697 -7.7923 -7.7923 -6.9697 -5.1257 -3.6257 -3.6257 -2.0057 -2.0057 -0.6257 2.3612 4.0105 3.6718 5.3211 2.7247 6.026 6.8187 7.5462 7.6833 6.8173 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 12 12 13 14 15 16 19 19 20 22 23 24 24 21 27 20 21 13 14 15 16 17 17 22 23 27 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 570 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000180000016000000030600000000000000001D000001E04100000000D0CA5DE02B3D792C81408AC032572740082F8A9652A39098835366CD88C26B2E4BD9B863928ECD513C8E9A798D9839E28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(cyclopropanecarbonylamino)-N-[4-(4-ethoxyphenyl)thiazol-2-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[cyclopropyl(oxo)methyl]amino]-N-[4-(4-ethoxyphenyl)-2-thiazolyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(cyclopropanecarbonylamino)-<I>N</I>-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(cyclopropanecarbonylamino)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(cyclopropylcarbonylamino)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(cyclopropanecarbonylamino)-N-(4-p-phenetylthiazol-2-yl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21N3O3S/c1-2-28-18-11-7-14(8-12-18)19-13-29-22(24-19)25-21(27)16-5-9-17(10-6-16)23-20(26)15-3-4-15/h5-13,15H,2-4H2,1H3,(H,23,26)(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WOEDEMKQMURLQD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)NC(=O)C4CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)NC(=O)C4CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.13036271 29 0 0 0 0 0 0 0 1 -1