60159493 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 16 8 7 7 7 7 7 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 2 3 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 12 12 13 14 14 16 16 17 18 18 18 21 21 22 23 23 24 19 20 15 9 13 15 19 31 6 19 20 22 24 9 11 12 14 11 13 15 25 16 26 27 17 28 17 29 30 20 21 22 23 32 33 24 34 35 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 8.2347 6.3981 4.666 7.2641 9.0437 9.7128 9.4385 3.8 3.8 5.5321 4.666 2.9061 5.5321 2.9061 6.3981 2 2 9.6196 8.1301 9.2128 10.6141 9.0318 11.0208 10.433 4.666 2.9132 6.069 2.9132 1.4643 1.4643 7.2641 10.9785 8.4152 11.6374 10.6852 0.0403 0.0458 -2.9542 -1.4542 -1.3609 -0.6178 2.8843 -1.4542 -2.4542 -1.4542 -0.9542 -0.9195 -2.4542 -2.9889 -0.9542 -1.4334 -2.475 1.1618 -0.9542 0.2482 1.2663 1.9708 2.1798 2.9889 -0.3342 -0.2996 -2.7642 -3.6088 -1.1213 -2.7871 -2.0742 0.7647 1.906 2.2447 3.5553 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 10 12 14 16 18 18 21 23 19 20 9 13 6 19 20 22 24 9 11 12 14 11 13 16 17 17 21 22 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 451 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BA0004000000000000000000000000001600000003C5880000000000000B1FE00001E04180000000C08C1DE043DD0F2C81008AE03357774009280A27502391DD8213864D88820FAE0DD91842188708902C8C9C71889C09E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(3-pyridyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-(3-pyridyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H11N5OS/c23-15(13-8-11-4-1-2-6-14(11)19-10-13)20-17-22-21-16(24-17)12-5-3-7-18-9-12/h1-10H,(H,20,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IYMREESLWLFBLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.06843116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H11N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(C=N2)C(=O)NC3=NN=C(S3)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(C=N2)C(=O)NC3=NN=C(S3)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 2021.05.07 333.06843116 24 0 0 0 0 0 0 0 1 -1