59178342 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 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 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 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 30 30 31 23 27 21 24 7 8 11 9 10 13 15 21 50 9 32 33 10 34 35 36 37 38 39 12 40 41 14 42 43 16 17 15 44 45 46 47 18 48 19 49 20 24 20 51 52 22 23 25 53 54 55 26 56 27 28 29 30 57 31 58 31 59 60 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 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 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 4.666 6.3981 17.6564 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 5.5321 5.5321 16.7904 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 5.7441 6.1426 16.7904 4.666 2.9132 2.9132 1.4643 1.4643 -2.4827 0.5173 1.0173 -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 -0.9827 -1.9827 0.5173 -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 -2.5653 -1.875 -0.1027 0.1373 0.172 -3.1373 -0.6498 -2.3156 8 8 8 8 8 8 8 8 8 8 8 8 13 13 16 17 18 19 26 26 27 28 29 30 16 17 18 19 20 20 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 632 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C6081000000000000814000001E04100000000C08E5D806B0C183C0000888022D52D000820000250A100888990864C8086032E09591942108609600E8C9871C88008E00000040000400000000008000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(3-formylphenyl)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-formylphenyl)-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-formylphenyl)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-formylphenyl)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-methanoylphenyl)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-(3-formylphenyl)piperazino]butyl]-2H-thiochromene-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29N3O2S/c29-18-20-6-5-8-23(16-20)28-14-12-27(13-15-28)11-4-3-10-26-25(30)22-17-21-7-1-2-9-24(21)31-19-22/h1-2,5-9,16-18H,3-4,10-15,19H2,(H,26,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OVHSKXWUGFQHNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.19804835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3SC2)C4=CC=CC(=C4)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3SC2)C4=CC=CC(=C4)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.19804835 31 0 0 0 0 0 0 0 1 -1