4965702 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 16 8 8 8 8 8 7 7 7 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 1 1 1 1 2 3 3 4 4 5 5 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 26 6 7 9 17 25 20 21 18 19 23 25 11 12 13 14 15 11 16 25 27 28 18 29 30 19 31 32 20 33 34 21 35 36 22 23 22 24 41 42 43 44 37 38 39 40 45 26 26 46 47 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 4.5981 9.726 2 11.3886 8.1424 4.0981 5.0981 9.4315 3.732 8.1424 8.453 9.7422 10.0994 2.866 3.732 7.1962 5.4641 10.7207 11.0779 2 2.866 6.3301 7.1962 5.4641 8.726 6.3301 8.4325 7.8392 9.7216 9.1284 9.573 10.3306 2.4675 3.2646 4.3426 3.9441 1.3894 1.788 3.2646 2.4675 11.2471 10.4894 11.0985 11.6917 6.3301 4.9272 6.3301 -0.0591 -1.0591 1.4409 1.3148 -1.8638 -0.9251 0.8069 0.9024 0.4409 -0.2544 0.6961 1.8529 0.1581 -0.0591 1.4409 -0.5591 -0.5591 2.0591 0.3643 0.4409 1.9409 -0.0591 -1.5591 -1.5591 -1.0591 -2.0591 1.3158 0.7835 2.4726 1.9402 -0.1696 -0.4172 -0.5341 -0.5341 1.3332 2.0235 0.5486 -0.1417 2.4158 2.4158 2.3867 2.6344 -0.2554 0.2769 0.5609 -1.8691 -2.6791 8 8 8 8 8 8 8 8 8 8 5 5 10 10 16 16 17 17 23 24 23 25 16 25 22 23 22 24 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 614 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38006000000000000000000000000001600000003C5880000000000058010000001E0400400000080CE1D00631C783000402840024424070C208102122080888180F6C888E2622C4B19B8F302C6CC013D8E8279040000000800000200010000100000040002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(morpholinomethyl)-5-morpholinosulfonyl-1,3-benzoxazole-2-thione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-morpholinylmethyl)-5-(4-morpholinylsulfonyl)-1,3-benzoxazole-2-thione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(morpholin-4-ylmethyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazole-2-thione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(morpholin-4-ylmethyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazole-2-thione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(morpholin-4-ylmethyl)-5-morpholin-4-ylsulfonyl-1,3-benzoxazole-2-thione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(morpholinomethyl)-5-morpholinosulfonyl-1,3-benzoxazole-2-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H21N3O5S2/c20-26(21,18-5-9-23-10-6-18)13-1-2-15-14(11-13)19(16(25)24-15)12-17-3-7-22-8-4-17/h1-2,11H,3-10,12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MRTKMQUCIUCJGC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.09226313 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H21N3O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1CN2C3=C(C=CC(=C3)S(=O)(=O)N4CCOCC4)OC2=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1CN2C3=C(C=CC(=C3)S(=O)(=O)N4CCOCC4)OC2=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.09226313 26 0 0 0 0 0 0 0 1 -1