16030592 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 16 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 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 4 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 19 19 19 20 20 21 21 21 23 23 23 26 26 27 27 28 28 29 30 31 31 31 20 22 22 24 17 28 31 25 10 13 32 24 25 46 9 22 24 11 12 15 17 16 19 18 20 15 16 21 33 34 18 35 38 39 40 36 37 41 42 43 25 26 27 29 44 30 45 29 30 47 48 49 50 51 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 8.1282 9.0988 5.5301 13.1051 12.0659 5.5301 10.4836 9.9078 10.5769 4.6641 4.6641 3.7702 6.3961 2.8641 3.7702 2.8641 5.5301 6.3961 3.7817 7.2622 2 8.9942 11.8849 10.0769 11.4782 11.2971 12.8794 12.6984 11.7038 13.2862 14.0996 5.5301 3.7773 2.3284 6.9331 6.8636 7.6607 3.1618 3.7889 4.4017 2.3121 1.4643 1.6879 10.6805 13.2438 10.1192 11.3394 13.9028 14.0348 14.7162 14.1644 1.9896 0.4951 4.4896 -4.3851 0.0781 1.4896 -0.6264 1.8964 1.1532 1.9896 2.9896 1.455 1.9896 3.0104 3.5243 1.9688 3.4896 2.9896 0.455 1.4896 3.5138 1.4896 -1.6444 0.2872 -0.7309 -2.4535 -1.749 -3.4715 -3.367 -2.6625 -4.4896 0.8696 4.1442 1.6567 3.2996 1.0147 1.0147 0.4478 -0.1649 0.4622 4.0495 3.8258 2.978 -2.3886 -1.2474 -1.128 -3.8686 -2.7273 -5.1062 -4.5544 -3.873 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 8 9 10 10 11 11 12 13 14 14 17 23 23 26 27 28 28 22 24 10 13 9 22 24 11 12 15 17 16 18 15 16 18 26 27 29 30 29 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 698 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00060000000000000000000000000016000000030608000000000000081D000001E04180000000C0C85D802B3D682C00408AE02A55270009209026522190D8801064CC88C263AC4BD9B8431A874D113C8E9C798DCC2CE28000200000200005000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylthio]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[5-[(6,8-dimethyl-4-oxo-1<I>H</I>-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-[(6,8-dimethyl-4-oxidanylidene-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-[(4-keto-6,8-dimethyl-1H-quinolin-2-yl)methylthio]-1,3,4-thiadiazol-2-yl]-4-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N4O3S2/c1-12-8-13(2)19-17(9-12)18(27)10-15(23-19)11-30-22-26-25-21(31-22)24-20(28)14-4-6-16(29-3)7-5-14/h4-10H,11H2,1-3H3,(H,23,27)(H,24,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OMLSPBQMCHRVGO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.09768286 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N4O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=C1)C(=O)C=C(N2)CSC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C(=C1)C(=O)C=C(N2)CSC3=NN=C(S3)NC(=O)C4=CC=C(C=C4)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.09768286 31 0 0 0 0 0 0 0 1 -1