55810221 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 16 8 7 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 2 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 26 27 28 28 29 29 30 30 31 25 26 16 10 11 16 25 41 6 25 26 27 31 9 11 14 12 16 12 13 15 32 17 18 19 33 21 34 22 35 23 36 21 37 22 23 24 38 39 40 42 43 44 27 28 29 45 30 46 31 47 48 1 1 2 2 1 1 1 1 1 2 2 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 4.723 3.8 4.666 5.5321 6.3411 6.0321 3.4498 3.8 4.666 5.5321 3.8 5.5321 6.3981 2.9061 2.9061 4.666 7.2641 6.3981 2 8.1301 2 8.1301 7.2641 8.9962 5.5321 5.0321 4.4443 4.851 4.2632 3.2687 2.862 6.069 2.9132 2.9132 7.2641 5.8612 1.4643 1.4643 8.6671 7.2641 6.069 8.6862 9.5331 9.3062 5.4676 4.5154 2.9043 2.2454 1.5526 -0.0352 -3.5352 -0.0352 1.5526 2.5036 3.2081 -2.0352 -1.5352 -3.0352 -3.0352 -2.0352 -3.5352 -1.5006 -3.5699 -0.5352 -3.0352 -4.5352 -2.0144 -4.5352 -3.056 -3.5352 -5.0352 -5.0352 0.9648 2.5036 3.3126 4.2262 5.0352 4.9307 4.0171 -1.7252 -0.8806 -4.1898 -2.4152 -4.8452 -1.7023 -3.3681 -3.2252 -5.6552 -0.3452 -5.5722 -5.3452 -4.4983 4.291 5.6016 5.4323 3.9523 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 5 6 7 7 8 8 8 9 10 11 13 13 14 15 17 18 19 20 20 27 28 29 30 25 26 10 11 6 25 26 27 31 9 11 14 12 12 15 17 18 19 21 22 23 21 22 23 28 29 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 613 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0004000000000000000000000000001600000003C7881000000000000B1FE00001E04180000000C08C1DE043FD0F2C81008AE03357774009280A27502391DD8213864D88860F2E09D91942108708902C8C9871C88C08EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(p-tolyl)-N-[5-(2-pyridyl)-1,3,4-thiadiazol-2-yl]quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methylphenyl)-N-[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]-4-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methylphenyl)-<I>N</I>-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methylphenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methylphenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(p-tolyl)-N-[5-(2-pyridyl)-1,3,4-thiadiazol-2-yl]cinchoninamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H17N5OS/c1-15-9-11-16(12-10-15)21-14-18(17-6-2-3-7-19(17)26-21)22(30)27-24-29-28-23(31-24)20-8-4-5-13-25-20/h2-14H,1H3,(H,27,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JREMZVDCDXCZPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.11538136 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H17N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NN=C(S4)C5=CC=CC=N5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NN=C(S4)C5=CC=CC=N5 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 2021.05.07 423.11538136 31 0 0 0 0 0 0 0 1 -1