46324782 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 16 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 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 18 18 19 20 20 20 22 23 23 24 24 25 25 25 26 27 28 28 29 29 29 30 30 30 31 31 31 32 32 33 12 33 17 21 9 10 17 7 21 41 13 22 8 12 34 11 35 36 13 15 14 37 38 25 39 40 28 19 23 24 16 42 18 29 22 19 30 43 21 26 27 31 26 44 27 45 46 47 48 49 50 32 51 52 53 54 55 56 57 58 59 60 33 61 62 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 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 2 1 1 7 5 8 12 34 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 10.6693 7.2622 9.8602 5.5301 8.9942 5.5301 9.8602 10.7263 4.6641 5.5301 11.5923 9.8602 4.6641 6.3961 3.7702 2.8641 6.3961 2.8641 3.7702 8.1282 8.9942 6.3961 6.3961 7.2622 12.4583 7.2622 8.1282 9.0512 2 2 7.2622 9.3602 10.3603 9.8602 11.1248 10.3278 4.9196 5.3181 11.1938 11.9908 8.4573 3.7773 3.7773 5.8592 7.2622 12.7683 12.9953 12.1483 7.2622 8.6651 8.4616 1.6879 1.4643 2.3121 2.3121 1.4643 1.6879 7.5722 7.7991 6.9522 8.9958 10.7247 -3.5857 2.5021 0.0021 2.5021 -1.4979 4.5021 -1.9979 -1.4979 3.0021 1.5021 -1.9979 -2.9979 4.0021 1.0021 2.4674 2.9813 3.0021 4.0229 4.5367 0.0021 -0.4979 4.0021 0.0021 1.5021 -1.4979 -0.4979 1.0021 -3.5857 2.4779 4.5262 4.5021 -4.5367 -4.5367 -1.3779 -1.023 -1.023 1.6098 0.9195 -2.4729 -2.4729 -1.8079 1.8475 5.1567 -0.3079 2.1221 -2.0348 -1.1879 -0.961 -1.1179 1.3121 -3.3941 3.0137 2.1659 1.9422 5.062 4.8383 3.9905 3.9652 4.8121 5.039 -5.0383 -5.0383 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 7 9 9 12 13 14 14 15 16 17 18 20 20 23 24 28 32 12 33 9 17 13 22 8 13 15 28 19 23 24 16 18 22 19 26 27 26 27 32 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 733 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B300040000000000000000000000000012000000030608000000000000081D000001E04100000000C28C5D804B2C183C00008AC0325725400830080250A104888991874C8086032E09591942108609600E8C9871888808EC8000040001000209000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(2-thienyl)butyl]-4-[(3,6,7-trimethyl-2-oxo-quinoxalin-1-yl)methyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-thiophen-2-ylbutyl)-4-[(3,6,7-trimethyl-2-oxo-1-quinoxalinyl)methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1-thiophen-2-ylbutyl)-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-thiophen-2-ylbutyl)-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-thiophen-2-ylbutyl)-4-[(3,6,7-trimethyl-2-oxidanylidene-quinoxalin-1-yl)methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-keto-3,6,7-trimethyl-quinoxalin-1-yl)methyl]-N-[1-(2-thienyl)butyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H29N3O2S/c1-5-7-22(25-8-6-13-33-25)29-26(31)21-11-9-20(10-12-21)16-30-24-15-18(3)17(2)14-23(24)28-19(4)27(30)32/h6,8-15,22H,5,7,16H2,1-4H3,(H,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KCSVKMALYIGXJW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.19804835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H29N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CS1)NC(=O)C2=CC=C(C=C2)CN3C4=C(C=C(C(=C4)C)C)N=C(C3=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C1=CC=CS1)NC(=O)C2=CC=C(C=C2)CN3C4=C(C=C(C(=C4)C)C)N=C(C3=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.19804835 33 1 0 1 0 0 0 0 1 -1