3174509 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 23 24 24 25 25 26 26 27 28 28 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 20 29 24 25 16 23 9 16 50 15 17 23 19 21 22 27 31 68 10 11 39 12 40 41 13 42 43 14 44 45 14 46 47 48 49 16 20 51 18 52 53 19 54 55 56 57 26 24 58 59 25 60 61 27 62 63 64 65 28 66 30 29 67 69 32 70 32 33 71 34 35 36 72 37 73 38 74 38 75 76 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 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 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 15 6 16 20 51 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 5.5877 2.5878 8.3739 7.7861 8.5549 6.3848 3.4013 6.5128 9.5494 9.9562 10.1372 10.9507 11.1317 11.5385 6.9726 7.9671 5.3903 4.8025 3.808 6.5659 2.4067 3.989 6.7916 2 3.5823 7.0659 6.2038 6.3967 5.4832 5.2038 5.7038 4.8948 5.7038 4.8378 6.5698 4.8378 6.5698 5.7038 9.2973 9.3546 9.9994 10.3081 9.58 10.7798 11.5079 11.7333 11.0885 11.9692 12.0525 8.3027 7.2248 5.5612 4.833 4.6316 5.3598 3.2064 3.8512 1.8052 2.45 4.4197 4.503 1.5693 1.486 4.1839 3.5391 7.6825 6.5256 7.1024 4.9463 4.8393 4.3051 4.3008 7.1067 4.3008 7.1067 5.7038 3.3953 3.6055 1.2558 0.4468 2.9783 1.4648 1.7784 -1.2088 2.8738 1.9603 3.6828 1.8557 3.5783 2.6648 2.2738 2.1693 1.5694 0.7603 0.8649 3.1874 1.883 2.5874 0.5513 2.7965 3.501 4.0534 -0.2577 4.7966 4.3898 -0.2577 -1.7966 -1.2088 -2.7966 -3.2966 -3.2966 -4.2966 -4.2966 -4.7966 3.4402 1.8103 1.3418 4.2788 3.9546 1.2598 1.584 3.7283 4.1968 2.2188 3.0115 3.5447 1.7074 2.1654 1.8412 0.1644 0.4886 0.7149 0.2464 1.733 1.2645 2.1414 2.9341 3.2425 2.4498 3.651 4.1195 4.1182 5.403 -1.4004 4.6998 0.2439 -1.4004 -2.9866 -2.9866 -4.6066 -4.6066 -5.4166 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 15 20 26 27 28 30 31 33 33 34 35 36 37 20 29 27 31 16 26 28 30 29 32 32 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 752 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0004000000000000000000000000001624000003C608000000000000001F000001E04100000000C28E5DE06B08193C99408AC03257254008380A0270A304899B9B864D80A60F2E0D5B1972108609600F8C9871889C09E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-oxo-1-(2-thienyl)ethyl]-N-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(4-morpholinyl)propyl]-5-phenyl-1H-pyrrole-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-<I>N</I>-(3-morpholin-4-ylpropyl)-5-phenyl-1<I>H</I>-pyrrole-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-oxidanylidene-1-thiophen-2-yl-ethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-keto-1-(2-thienyl)ethyl]-N-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H38N4O3S/c35-29(31-24-11-5-2-6-12-24)28(27-13-7-22-38-27)34(17-8-16-33-18-20-37-21-19-33)30(36)26-15-14-25(32-26)23-9-3-1-4-10-23/h1,3-4,7,9-10,13-15,22,24,28,32H,2,5-6,8,11-12,16-21H2,(H,31,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TUOLZOXQZKPVMM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.26646226 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H38N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=O)C(C2=CC=CS2)N(CCCN3CCOCC3)C(=O)C4=CC=C(N4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=O)C(C2=CC=CS2)N(CCCN3CCOCC3)C(=O)C4=CC=C(N4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.26646226 38 1 0 1 0 0 0 0 1 -1