56190355 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 16 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 26 27 28 28 28 21 26 15 20 6 7 11 8 15 37 8 12 9 29 30 14 18 19 13 15 31 32 33 34 35 16 36 20 38 39 17 40 17 41 42 22 43 23 44 21 25 24 45 24 46 47 27 48 27 28 49 50 51 52 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 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 9.8988 8.9282 8.0622 5.4641 7.1962 6.3301 4.5981 7.1962 3.732 8.0622 5.4641 6.3301 8.9282 8.0622 8.0622 7.1962 8.0622 3.732 2.866 8.9282 9.7942 2.866 2 2 10.7078 10.8769 11.3769 11.2836 4.1996 4.9966 7.8501 7.4516 6.0841 5.4641 4.8441 5.7932 6.6592 9.1403 9.5388 8.5991 7.1962 8.5991 4.269 2.866 2.866 1.4631 1.4631 10.8367 11.9935 11.85 11.5358 10.7172 3.1865 -1.308 2.192 -2.308 -1.308 -2.808 -2.808 -2.308 -2.308 0.192 -1.308 -3.808 0.692 -2.808 -0.808 -4.308 -3.808 -1.308 -2.808 1.692 2.192 -0.808 -2.308 -1.308 1.7853 3.3944 2.5284 4.308 -3.2829 -3.2829 0.7746 0.0843 -1.308 -0.688 -1.308 -4.118 -0.998 0.1094 0.7997 -2.498 -4.928 -4.118 -0.998 -3.428 -0.188 -2.618 -0.998 1.1788 2.4636 4.0558 4.8744 4.5602 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 9 9 12 14 16 18 19 21 22 23 25 26 21 26 8 12 14 18 19 16 17 17 22 23 25 24 24 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 521 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000012000000030600000000000000001D000001E04100000000C0CC1D80432C183C000088C02A5525000830080250A104888190874C8086032E09591942108609400E8C9871D88808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[benzyl(methyl)amino]phenyl]-4-(5-methyl-2-thienyl)-4-oxo-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[methyl-(phenylmethyl)amino]phenyl]-4-(5-methyl-2-thiophenyl)-4-oxobutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[benzyl(methyl)amino]phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[benzyl(methyl)amino]phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[methyl-(phenylmethyl)amino]phenyl]-4-(5-methylthiophen-2-yl)-4-oxidanylidene-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[benzyl(methyl)amino]phenyl]-4-keto-4-(5-methyl-2-thienyl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24N2O2S/c1-17-12-14-22(28-17)21(26)13-15-23(27)24-19-10-6-7-11-20(19)25(2)16-18-8-4-3-5-9-18/h3-12,14H,13,15-16H2,1-2H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZJVREIXGKRANCY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.15584919 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(S1)C(=O)CCC(=O)NC2=CC=CC=C2N(C)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(S1)C(=O)CCC(=O)NC2=CC=CC=C2N(C)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.15584919 28 0 0 0 0 0 0 0 1 -1