55876901 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 16 8 8 8 7 7 7 6 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 25 26 27 27 28 28 29 22 24 14 26 29 25 8 11 14 17 24 24 25 49 9 12 30 10 31 32 11 33 34 35 36 13 37 38 16 39 40 15 17 41 42 18 19 22 20 43 21 44 23 45 23 46 47 48 26 27 28 50 29 51 52 1 1 2 1 1 2 1 1 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 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 8 5 9 12 30 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 8.4953 5.7 12.2586 10.2906 4.5411 7.9953 9.7554 3.732 2.923 3.232 4.232 3.732 2.866 5.4921 6.2353 2.866 7.1863 3.732 2 3.732 2 7.4953 2.866 8.8044 10.4986 11.4496 11.7586 12.7586 13.0677 4.2845 2.3566 2.613 3.2969 2.6256 4.8385 4.1672 3.9441 4.3426 2.654 2.2554 6.5263 5.7467 4.269 1.4631 4.269 1.4631 7.1309 2.866 9.8843 11.3942 13.1231 13.6573 1.1606 0.7734 1.4728 0.7734 2.0606 2.6995 2.4207 1.4728 2.0606 3.0117 3.0117 0.4728 -0.0272 1.7516 2.4207 -1.0272 2.1117 -1.5272 -1.5272 -2.5272 -2.5272 1.1606 -3.0272 2.1117 1.7516 2.0606 3.0117 3.0117 2.0606 1.1914 2.3128 1.5237 3.6283 3.1406 3.1406 3.6283 -0.1098 0.5805 0.5554 -0.1348 2.9682 2.8024 -1.2172 -1.2172 -2.8372 -2.8372 0.6591 -3.6472 3.0272 3.5133 3.5133 1.869 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 1 1 3 3 6 6 8 16 16 17 18 19 20 21 26 27 28 22 24 26 29 17 24 12 18 19 22 20 21 23 23 27 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 570 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C4800030000000000000000001F000001E04100000000C2CE5DE06B19593C81448AC03AD72F40282F8A9652A39098815FE2CC88E263AA4FD3F873928ECC71398A9A79897C20E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl]thiazol-2-yl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-oxo-2-[2-(2-phenylethyl)-1-pyrrolidinyl]ethyl]-2-thiazolyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-oxidanylidene-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-keto-2-(2-phenethylpyrrolidino)ethyl]thiazol-2-yl]-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O3S/c26-20(25-12-4-8-18(25)11-10-16-6-2-1-3-7-16)14-17-15-29-22(23-17)24-21(27)19-9-5-13-28-19/h1-3,5-7,9,13,15,18H,4,8,10-12,14H2,(H,23,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GQRUTVQIIHNRJL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.14601278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)C(=O)CC2=CSC(=N2)NC(=O)C3=CC=CO3)CCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)C(=O)CC2=CSC(=N2)NC(=O)C3=CC=CO3)CCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.14601278 29 1 0 1 0 0 0 0 1 -1