645183 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 16 8 8 7 7 7 7 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 2 2 3 4 4 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 14 14 14 15 16 16 17 17 18 19 19 20 13 15 10 11 12 12 13 14 6 13 15 18 20 9 10 12 21 11 22 23 24 25 26 27 28 29 30 16 17 18 19 31 32 20 33 34 1 1 1 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 1 2 2 1 1 1 1 1 8 9 10 12 21 3 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 3.675 4.6349 2.5526 3.9538 2.366 2.057 3.732 4.1349 5.1349 3.8258 5.4439 3.5471 3.366 4.9483 2.866 2.866 2 3.732 2 2.866 3.5225 5.07 5.7413 3.5158 3.2594 6.0103 5.7539 4.8835 5.5649 5.0131 1.4631 4.269 1.4631 2.866 -0.7168 4.3046 2.0613 1.0432 0.2342 -0.7168 -3.8046 2.7658 2.7658 3.7168 3.7168 1.9568 0.2342 0.9387 -1.3046 -2.3046 -2.8046 -2.8046 -3.8046 -4.3046 2.8628 2.1492 2.6369 4.2538 3.4647 3.4647 4.2538 0.3221 0.8739 1.5553 -2.4946 -2.4946 -4.1146 -4.9246 8 8 8 8 8 8 8 3 8 8 8 8 1 1 5 5 6 7 7 8 16 16 17 19 13 15 6 13 15 18 20 12 17 18 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 357 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 0 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 00000371C073B0004000000000000000000000000001624000002C000000000000000001E000001E04080000000D00E1DA063F9093081408AE02317774009280A27102381DD8213864988820F6E0D99186200866AB02C8C8063200000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-[5-(3-pyridyl)-1,3,4-thiadiazol-2-yl]tetrahydrofuran-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-oxolanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-methyl-<I>N</I>-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)oxolane-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)oxolane-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)oxolane-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-[5-(3-pyridyl)-1,3,4-thiadiazol-2-yl]tetrahydrofuran-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14N4O2S/c1-17(12(18)10-4-6-19-8-10)13-16-15-11(20-13)9-3-2-5-14-7-9/h2-3,5,7,10H,4,6,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PHWXGQWOGSTQRY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.08374688 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3CCOC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3CCOC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.08374688 20 1 0 1 0 0 0 0 1 -1