9824345 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 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 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 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 28 28 29 29 30 30 31 16 18 8 26 24 25 9 10 15 19 24 25 26 27 27 11 32 33 12 34 35 13 36 37 14 38 39 14 40 41 42 43 16 44 45 17 20 46 20 26 21 47 48 49 27 50 51 23 24 28 25 29 30 52 31 53 31 54 55 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 48 49 50 51 52 53 54 55 10.1097 9.3007 4.9889 4.9889 12.348 5.2619 8.3497 8.3497 12.9597 12.585 13.9596 13.4924 14.5947 14.3868 11.3698 11.0608 11.6486 10.1097 6.2619 11.0608 6.7619 3.732 3.732 4.6783 4.6783 9.3007 7.7619 2.866 2.866 2 2 12.3971 13.0886 12.4561 11.9651 13.8126 14.5141 13.8862 13.1131 14.974 15.1572 15.0067 14.5338 11.3482 10.7558 12.2686 6.8445 6.1542 11.2524 6.1793 6.8695 2.866 2.866 1.4631 1.4631 0.0586 -2.5292 0.5921 -2.9184 1.5266 -1.1632 -1.2202 -2.8382 0.7355 2.4981 0.7205 2.9184 1.493 2.4711 1.3187 0.3676 -0.4414 -0.9414 -1.1632 -1.2504 -2.0292 -0.6632 -1.6632 -0.3584 -1.9679 -1.5292 -2.0292 -0.1632 -2.1632 -0.6632 -1.6632 0.4749 0.1291 3.1045 2.5073 0.1182 0.4432 3.3973 3.4089 1.0025 1.7536 2.4618 3.0734 1.9383 1.405 -0.4414 -0.9511 -0.5526 -1.8401 -2.2412 -2.6398 0.4568 -2.7832 -0.3532 -1.9732 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 7 7 8 16 17 18 22 22 23 28 29 30 16 18 8 26 26 27 27 17 20 20 23 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 633 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB000400000000000000000000000000162C4800030000000058000005801F000001E04040000000C00C1DB04311187181008AD02237236008380892408B0698839380CD8882EB2A0DD1184310864C723A889879DC8808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[5-[5-(1-azepanylmethyl)-2-thiophenyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5-6,11-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QUKKMGJVXHURCY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.15691181 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24N4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.15691181 31 0 0 0 0 0 0 0 1 -1