49791283 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 16 8 7 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 1 1 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 14 14 15 16 17 17 18 19 20 20 21 22 22 23 23 24 25 25 25 12 13 19 25 5 9 12 10 13 30 13 12 15 16 23 18 21 14 15 11 26 27 16 28 29 17 18 31 20 19 32 33 21 22 34 35 24 36 24 37 38 39 40 41 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 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 6.7863 2.3107 5.8352 8.3741 6.7863 4.889 9.8741 4.9355 4.889 8.8741 9.8741 5.8352 7.3741 4.5783 4.3054 10.3741 3.5998 5.2462 3.2892 11.3741 3.957 11.8741 10.3741 11.3741 2 8.2914 8.9817 10.4567 9.7664 8.6841 3.6854 3.1858 5.8528 11.6841 3.7644 12.4941 10.0641 11.6841 2.5893 1.8074 1.4107 -1.1113 2.8159 0.1977 -0.3023 0.5067 -1.107 -2.9004 3.1478 0.5024 -1.1683 -1.1683 -0.8023 -0.3023 1.4529 -0.3023 -2.0344 1.6592 2.1972 2.6097 -2.0344 3.354 -2.9004 -3.7664 -3.7664 3.7664 -1.3804 -1.7789 -0.9563 -0.5578 0.2346 -0.3023 1.1977 2.0694 -1.4974 3.9433 -2.9004 -4.3034 -4.3034 3.959 4.3557 3.5738 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 3 5 6 6 7 7 8 8 9 14 14 16 17 19 20 22 23 12 13 5 9 12 13 12 15 16 23 18 21 15 17 18 20 19 21 22 24 24 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000400000000000000000000000000162C000002C580000000016000001FE00001E04180000000C0CC19E063F9696C81408A6033467640492DC2F7172A91DD8A03F7C988E6EE2C4F99B95B0287CD813D8E827B090020E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(5-methoxy-3-pyridyl)-N-[2-(2-pyridyl)ethyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(5-methoxy-3-pyridinyl)-N-[2-(2-pyridinyl)ethyl]-2-imidazo[2,1-b][1,3,4]thiadiazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(5-methoxypyridin-3-yl)-<I>N</I>-(2-pyridin-2-ylethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(5-methoxypyridin-3-yl)-N-(2-pyridin-2-ylethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(5-methoxypyridin-3-yl)-N-(2-pyridin-2-ylethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(5-methoxy-3-pyridyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-[2-(2-pyridyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N6OS/c1-24-14-8-12(9-18-10-14)15-11-21-17-23(15)22-16(25-17)20-7-5-13-4-2-3-6-19-13/h2-4,6,8-11H,5,7H2,1H3,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZJYMAAWQZNWJJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.11063033 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N6OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CN=CC(=C1)C2=CN=C3N2N=C(S3)NCCC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CN=CC(=C1)C2=CN=C3N2N=C(S3)NCCC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.11063033 25 0 0 0 0 0 0 0 1 -1