59178318 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 16 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 23 26 20 6 7 10 8 9 12 14 20 49 8 31 32 9 33 34 35 36 37 38 11 39 40 13 41 42 15 16 14 43 44 45 46 17 47 18 48 19 21 19 50 51 22 52 53 54 23 24 55 56 25 57 26 27 28 29 58 30 59 30 60 61 1 1 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 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 56 57 58 59 60 61 4.666 6.3981 11.5942 13.3263 7.2641 12.4603 11.5942 13.3263 12.4603 10.7282 9.8622 14.1923 8.9962 8.1301 15.0583 14.1923 15.9244 15.0583 15.9244 6.3981 16.7904 5.5321 5.5321 4.666 3.8 3.8 2.9061 2.9061 2 2 12.0617 12.8588 11.3822 10.9837 13.5383 13.9369 12.8588 12.0617 10.3297 11.1267 10.2607 9.4637 8.5976 9.3947 8.5287 7.7316 15.0583 13.6554 7.2641 15.0583 16.4613 16.4804 17.3273 17.1004 5.7441 6.1426 4.666 2.9132 2.9132 1.4643 1.4643 -2.4827 0.5173 -0.4827 0.5173 -0.9827 -0.9827 0.5173 -0.4827 1.0173 -0.9827 -0.4827 1.0173 -0.9827 -0.4827 0.5173 2.0173 1.0173 2.5173 2.0173 -0.4827 0.5173 -0.9827 -1.9827 -0.4827 -0.9827 -1.9827 -0.448 -2.5173 -0.9619 -2.0035 -1.4576 -1.4576 1.0999 0.4097 -1.0653 -0.375 1.4923 1.4923 -1.4576 -1.4576 -0.0077 -0.0077 -1.4576 -1.4576 -0.0077 -0.0077 -0.1027 2.3273 -1.6027 3.1373 2.3273 -0.0196 0.2073 1.0543 -2.5653 -1.875 0.1373 0.172 -3.1373 -0.6498 -2.3156 8 8 8 8 8 8 8 8 8 8 8 8 12 12 15 16 17 18 25 25 26 27 28 29 15 16 17 18 19 19 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 587 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 00000371E07B20004000000000000000000000000000000000003C6081000000000000814000001E04100000000C08C5D804B2C183C00008880225525000820000210A100888990864C8086022E09191942008609600E8C9871080000E00000040000400000000008000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(m-tolyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(3-methylphenyl)-1-piperazinyl]butyl]-2H-1-benzothiopyran-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2<I>H</I>-thiochromene-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(m-tolyl)piperazino]butyl]-2H-thiochromene-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N3OS/c1-20-7-6-9-23(17-20)28-15-13-27(14-16-28)12-5-4-11-26-25(29)22-18-21-8-2-3-10-24(21)30-19-22/h2-3,6-10,17-18H,4-5,11-16,19H2,1H3,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OGKMHEJIJHSXOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.21878379 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H31N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4SC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4SC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.21878379 30 0 0 0 0 0 0 0 1 -1