46372272 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 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 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 2 3 4 4 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 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 28 28 29 30 30 31 31 32 32 32 33 34 35 35 35 36 36 36 26 28 18 29 7 8 9 13 18 54 25 29 63 10 39 40 11 37 38 14 41 42 12 43 44 13 45 46 15 47 48 49 50 16 17 51 52 53 19 55 20 56 21 22 57 22 58 23 24 59 25 60 27 61 26 27 62 30 31 35 33 64 34 65 33 34 36 66 67 68 69 70 71 72 73 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 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 5.4641 9.7942 8.9282 10.6603 8.9282 7.1962 9.7942 10.6603 11.5263 8.9282 9.7942 8.0622 9.7942 11.5263 8.0622 12.3923 10.6603 8.9282 12.3923 10.6603 8.0622 11.5263 8.0622 7.1962 7.1962 6.3301 6.3301 4.5981 8.0622 3.732 4.5981 2.866 2.866 3.732 8.0622 2 11.2708 10.8723 9.3957 10.1928 12.1369 11.7383 9.3267 8.5297 9.1836 9.5822 7.8501 7.4516 10.4048 10.0063 7.4422 8.0622 8.6822 8.3913 12.9292 10.1233 12.9292 10.1233 11.5263 8.5991 7.1962 5.7932 6.6592 3.732 5.135 2.3291 3.732 8.6822 8.0622 7.4422 1.69 1.4631 2.31 3.5 2 4.5 -2.5 0.5 4.5 -3 -1.5 -3 -2.5 -1 -3 -0 -4 -4 -4.5 -4.5 1.5 -5.5 -5.5 2 -6 3 1.5 3.5 3 2 3 5 3.5 2 2 3 1.5 6 1.5 -1.6077 -0.9174 -3.475 -3.475 -3.1077 -2.4174 -2.025 -2.025 -0.8923 -1.5826 -2.4174 -3.1077 -0.1077 0.5826 -4 -4.62 -4 0.19 -4.19 -4.19 -5.81 -5.81 -6.62 3.31 0.88 1.69 4.81 4.12 1.69 3.31 0.88 6 6.62 6 2.0369 1.19 0.9631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 19 20 21 21 23 24 25 26 28 28 30 31 32 32 16 17 19 20 22 22 23 24 25 27 26 27 30 31 33 34 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 646 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B30004000000000000000000000000000000000003060C0000000000000015000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-acetamido-N-[3-[benzyl(butyl)amino]propyl]-4-(p-tolylsulfanyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-acetamido-N-[3-[butyl-(phenylmethyl)amino]propyl]-4-[(4-methylphenyl)thio]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-acetamido-<I>N</I>-[3-[benzyl(butyl)amino]propyl]-4-(4-methylphenyl)sulfanylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-acetamido-N-[3-[benzyl(butyl)amino]propyl]-4-(4-methylphenyl)sulfanylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-acetamido-N-[3-[butyl-(phenylmethyl)amino]propyl]-4-(4-methylphenyl)sulfanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-acetamido-N-[3-[benzyl(butyl)amino]propyl]-4-(p-tolylthio)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H37N3O2S/c1-4-5-19-33(22-25-10-7-6-8-11-25)20-9-18-31-30(35)26-14-17-29(28(21-26)32-24(3)34)36-27-15-12-23(2)13-16-27/h6-8,10-17,21H,4-5,9,18-20,22H2,1-3H3,(H,31,35)(H,32,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GUCZZAXWKIQGEI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 503.26064861 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H37N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 503.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCNC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)C)NC(=O)C)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCNC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)C)NC(=O)C)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 503.26064861 36 0 0 0 0 0 0 0 1 -1