60388317 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 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 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 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 16 17 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 12 19 18 15 16 18 19 41 6 12 19 26 28 9 10 11 29 12 30 31 32 33 34 35 36 37 14 15 20 17 18 21 17 22 38 23 39 24 40 25 26 24 42 43 27 44 45 28 46 47 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 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 4.723 3.8 4.666 5.5321 6.0321 6.3411 8.1301 4.851 4.4443 4.2632 5.8455 5.0321 3.8 4.666 3.8 5.5321 5.5321 4.666 5.5321 2.9061 2.9061 6.3981 2 2 6.3981 7.2641 7.2641 8.1301 4.2344 3.9303 4.0136 4.7648 3.8988 3.7616 5.9103 6.4621 5.7807 6.069 2.9132 2.9132 6.069 1.4643 1.4643 5.8612 7.2641 7.2641 8.6671 1.5526 -0.0352 -3.5352 -0.0352 2.5036 1.5526 -3.5352 4.2262 3.3126 5.0352 4.3307 2.5036 -2.0352 -1.5352 -3.0352 -3.0352 -2.0352 -0.5352 0.9648 -1.5006 -3.5699 -3.5352 -2.0144 -3.056 -4.5352 -3.0352 -5.0352 -4.5352 4.1614 3.6594 2.8667 5.3996 5.5368 4.6708 3.7141 4.3955 4.9473 -1.7252 -0.8806 -4.1898 -0.3452 -1.7023 -3.3681 -4.8452 -2.4152 -5.6552 -4.8452 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 13 13 13 14 15 16 20 21 22 22 23 25 27 12 19 15 16 6 12 19 26 28 14 15 20 17 21 17 23 24 25 26 24 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0004000000000000000000000000001600000003C5880000000000000B1FE00001E04180000000D08C1DE043FD0F2C81008AE03357774009280A27502391DD8213864D88820F2E0DD91842108708902C8C9871C88C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridyl)quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(3-pyridinyl)-4-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylquinoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylquinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-pyridin-3-yl-quinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-2-(3-pyridyl)cinchoninamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N5OS/c1-13(2)10-19-25-26-21(28-19)24-20(27)16-11-18(14-6-5-9-22-12-14)23-17-8-4-3-7-15(16)17/h3-9,11-13H,10H2,1-2H3,(H,24,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QCMBANOTOLKURY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.13103142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=NN=C(S1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=NN=C(S1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CN=CC=C4 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 2021.05.07 389.13103142 28 0 0 0 0 0 0 0 1 -1