41226684 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 57 16 8 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 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 23 25 25 25 27 27 28 28 29 30 31 32 32 32 33 33 33 23 24 20 29 32 30 33 26 13 15 39 14 20 42 22 24 24 26 48 11 12 15 14 34 35 13 16 17 36 37 38 18 40 19 41 19 43 44 21 22 45 46 23 47 26 27 28 30 49 29 50 31 31 51 52 53 54 55 56 57 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 53 54 55 56 57 10.1547 7.9244 14.893 12.3227 11.904 4.6783 6.2781 8.9541 10.6188 4.6783 4.9889 3.732 3.732 5.9674 5.2619 2.866 2.866 2 2 7.2566 7.5673 8.5458 9.2878 9.9484 12.267 11.5966 11.9597 13.2448 13.9153 12.6301 13.6079 15.5635 12.9931 4.9684 4.3751 5.988 6.5812 5.8819 4.8709 2.866 2.866 5.864 1.4631 1.4631 7.5467 6.9534 9.2219 10.4283 11.3535 13.4354 14.0235 16.0235 15.9791 15.1034 13.4532 13.4088 12.5331 -0.0715 -1.8006 2.5042 4.8266 0.4878 -4.9792 -1.2625 1.0133 1.649 -3.3698 -2.4192 -3.6745 -4.6745 -2.213 -4.1745 -3.1745 -5.1745 -3.6745 -4.6745 -1.0563 -0.1058 0.1004 -0.57 0.907 2.1814 1.4394 3.133 1.9718 2.7138 3.875 3.6654 3.2462 5.5686 -1.7996 -2.3319 -2.8327 -2.3004 -4.1745 -5.5686 -2.5545 -5.7945 -0.801 -3.3645 -4.9845 0.5139 -0.0184 -1.1865 2.239 3.263 1.3818 4.1254 2.8305 3.7062 3.6618 5.1529 6.0286 5.9842 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 10 12 12 13 16 17 18 22 25 25 27 28 29 30 23 24 13 15 22 24 12 15 13 16 17 18 19 19 23 27 28 30 29 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 656 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800400000000000000000000000000162C0000030600000000000005801FC00001E04100000000C0CC5DE06BFD7F2C99408AC033577740082F8A9752A3909D9B53E6CD88C27FAE4FD9B8431286DD717C8E9A7BAE8DC8E80000108000200000000021000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxo-ethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-thiazolyl]-3,5-dimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[2-[2-(1<I>H</I>-indol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-keto-ethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24N4O4S/c1-31-18-9-16(10-19(12-18)32-2)23(30)28-24-27-17(14-33-24)11-22(29)25-8-7-15-13-26-21-6-4-3-5-20(15)21/h3-6,9-10,12-14,26H,7-8,11H2,1-2H3,(H,25,29)(H,27,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PHOCQTCNQBDZAV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.15182643 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)NCCC3=CNC4=CC=CC=C43)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)NCCC3=CNC4=CC=CC=C43)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.15182643 33 0 0 0 0 0 0 0 1 -1