58416130 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 16 8 7 7 7 7 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 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 18 19 19 19 20 20 21 21 22 23 23 24 14 18 9 10 7 8 11 11 13 17 18 22 24 9 25 26 10 27 28 29 30 31 32 12 15 33 14 16 17 16 34 35 19 20 36 37 38 21 22 23 39 40 24 41 42 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 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 36 37 38 39 40 41 42 4.7861 10.0868 8.3548 6.6227 3.308 3.5823 9.2208 8.3548 10.0868 9.2208 7.4888 7.4888 5.7567 4.8907 6.6227 5.7567 3.9771 3.808 3.7692 3.4013 2.4067 3.989 2 2.5878 9.6193 8.8223 7.7442 8.1427 10.6974 10.2989 8.8223 9.6193 8.0257 6.6227 5.2198 4.3757 3.6403 3.1628 2.0423 4.6056 1.3834 2.3356 -0.023 -0.0285 0.9715 0.9715 0.6351 -2.867 1.4715 -0.0285 0.9715 -0.5285 1.4715 2.4715 1.4715 0.9715 2.9715 2.4715 1.3783 -0.2309 2.3564 -1.1444 -1.249 -1.9535 -2.1625 -2.9715 1.9465 1.9465 0.0792 -0.6111 0.8639 1.5541 -1.0034 -1.0034 2.7815 3.5915 2.7815 2.4853 2.9629 2.2275 -0.7474 -1.8886 -2.2273 -3.5379 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 6 11 12 13 14 15 20 20 21 23 14 18 11 13 17 18 22 24 12 15 16 17 16 21 22 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0004000000000000000000000000001600000002C58B000000000000001F800001E04000000000C08E1DE063FB193081408A4033667640082F0A9710A3809D8343864988A20E2E0D991872008688002F8C8271080800C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[6-[4-methyl-2-(3-pyridyl)thiazol-5-yl]-2-pyridyl]morpholine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[6-[4-methyl-2-(3-pyridinyl)-5-thiazolyl]-2-pyridinyl]morpholine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridin-2-yl]morpholine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridin-2-yl]morpholine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridin-2-yl]morpholine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[6-[4-methyl-2-(3-pyridyl)thiazol-5-yl]-2-pyridyl]morpholine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18N4OS/c1-13-17(24-18(20-13)14-4-3-7-19-12-14)15-5-2-6-16(21-15)22-8-10-23-11-9-22/h2-7,12H,8-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LHIIIHCMXMUYCY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.12013238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=N1)C2=CN=CC=C2)C3=NC(=CC=C3)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=N1)C2=CN=CC=C2)C3=NC(=CC=C3)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 338.12013238 24 0 0 0 0 0 0 0 1 -1