24980107 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 48 16 16 8 8 8 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 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 17 19 19 19 21 21 22 22 23 23 24 25 26 26 26 14 15 16 19 23 26 18 20 7 14 15 15 18 36 17 20 41 11 12 13 27 14 28 29 30 31 32 33 34 35 18 37 38 21 22 20 39 40 24 42 25 43 24 25 44 45 46 47 48 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 42 43 44 45 46 47 48 7.2437 4.5981 2.866 6.3301 4.5981 7.4128 6.4347 5.4641 2.866 9.4951 8.9073 10.4896 9.0884 7.9128 6.3301 4.5981 2.866 5.4641 3.732 3.732 3.732 2 2.866 3.732 2 2 9.8595 8.7364 9.4646 10.4248 11.1062 10.5544 9.6548 8.8362 8.522 4.9272 4.386 3.9875 3.52 3.1215 2.3291 4.269 1.4631 4.269 1.4631 1.69 1.4631 2.31 3.366 0.7728 -5.2272 1.7728 -1.2272 4.9752 4.7673 3.2728 -1.2272 4.8137 4.0047 4.7092 5.7272 4.1092 3.7728 1.7728 -2.2272 2.2728 0.2728 -0.7272 -2.7272 -2.7272 -4.2272 -3.7272 -3.7272 -5.7272 5.3153 3.4087 3.7329 4.0925 4.6443 5.3258 5.9794 6.2936 5.475 3.5828 2.3554 1.6651 0.8554 0.1651 -0.9172 -2.4172 -2.4172 -4.0372 -4.0372 -5.1903 -6.0372 -6.2642 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 17 17 21 22 23 23 14 15 7 14 15 21 22 24 25 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00060000000000000000000000000016000000030000000000000000001C000001E04180000000D0C85D202B3D682C00408AE00257270009208826122191D8800366C888C2622E4B99B84302874DD13E8E807B040000800400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(5-isobutyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-ethyl]sulfanyl-N-(4-methoxyphenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-[[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-methoxyphenyl)-2-[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[(5-isobutyl-1,3,4-thiadiazol-2-yl)amino]-2-keto-ethyl]thio]-N-(4-methoxyphenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H22N4O3S2/c1-11(2)8-16-20-21-17(26-16)19-15(23)10-25-9-14(22)18-12-4-6-13(24-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VXGIISQTJNNGDW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.11333292 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H22N4O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC1=NN=C(S1)NC(=O)CSCC(=O)NC2=CC=C(C=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC1=NN=C(S1)NC(=O)CSCC(=O)NC2=CC=C(C=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 147 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.11333292 26 0 0 0 0 0 0 0 1 -1