24892036 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 49 50 51 52 53 54 55 56 57 58 16 16 8 8 8 8 8 7 7 7 7 7 6 6 6 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 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 11 11 12 13 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 21 21 23 23 24 24 25 25 26 27 28 28 30 31 31 33 33 33 29 32 31 32 15 20 19 22 26 33 27 14 19 23 21 27 48 22 29 49 12 29 32 14 16 22 34 35 36 17 21 37 19 38 39 18 40 41 20 42 43 44 45 46 47 24 25 26 50 28 51 30 31 30 52 53 54 55 56 57 58 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 13 14 16 22 34 3 1 15 3 17 21 37 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 6.6995 5.4394 2 10.7284 6.886 7.2362 3.5373 8.9683 4.0725 8.2872 8.0085 7.1995 8.4683 8.1593 2.9136 9.4683 3.5827 3.0827 9.7773 2.1045 3.1215 7.8805 8.9683 8.1023 9.8343 8.1023 4.2804 9.8343 7.6995 8.9683 5.2315 6.3905 7.2362 8.7498 7.5929 7.8493 2.4317 10.0748 9.4035 3.9975 4.0843 3.6491 2.8911 2.0397 1.4845 2.5018 3.0352 4.5333 8.9039 7.5653 10.3713 10.3713 8.9683 5.8511 5.3178 6.6162 7.2362 7.8562 0.8244 2.0844 6.0436 -2.9673 -1.0027 -6.2461 2.7025 -3.2461 4.3497 0.0153 1.7754 2.3632 -1.7072 -2.6583 5.6369 -1.7072 6.38 7.2461 -2.6583 7.0382 4.6588 -0.8982 -4.2461 -4.7461 -4.7461 -5.7461 3.3716 -5.7461 0.8244 -6.2461 3.0626 1.7754 -7.2461 -1.1548 -2.4061 -3.1952 5.2467 -1.5783 -1.0906 5.9193 6.7445 7.4982 7.8357 7.6548 7.0382 4.6371 4.0448 4.7646 0.0801 -4.4361 -4.4361 -6.0561 -6.8661 3.0842 3.6765 -7.2461 -7.8661 -7.2461 8 8 8 8 8 3 3 8 8 8 8 8 8 1 1 11 11 12 13 15 23 23 24 25 26 28 29 32 12 29 32 22 21 24 25 26 28 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 717 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800600000000000000000000000000162C4800030000000000000000001C000001E04180000000D1CE5D006B3D683C00408AE00255270009209026122190D88810E6C888E263AC4F99B87302876D71BD8E8079550030800000002000000000000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-5-oxo-N-[5-[2-oxo-2-(tetrahydrofuran-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-5-oxo-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]-3-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-5-oxo-<I>N</I>-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-5-oxo-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-methoxyphenyl)-5-oxidanylidene-N-[5-[2-oxidanylidene-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-keto-N-[5-[[2-keto-2-(tetrahydrofurfurylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]-1-(3-methoxyphenyl)pyrrolidine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25N5O5S2/c1-30-15-5-2-4-14(9-15)26-11-13(8-18(26)28)19(29)23-20-24-25-21(33-20)32-12-17(27)22-10-16-6-3-7-31-16/h2,4-5,9,13,16H,3,6-8,10-12H2,1H3,(H,22,27)(H,23,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IQWAJCQMJFQFHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.12971126 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25N5O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)N2CC(CC2=O)C(=O)NC3=NN=C(S3)SCC(=O)NCC4CCCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)N2CC(CC2=O)C(=O)NC3=NN=C(S3)SCC(=O)NCC4CCCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 176 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.12971126 33 2 0 2 0 0 0 0 1 -1