68862435 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 25 25 26 26 27 27 28 29 29 30 30 31 31 32 25 28 22 24 8 9 12 10 11 14 16 22 51 24 58 59 10 33 34 11 35 36 37 38 39 40 13 41 42 15 43 44 17 18 16 45 46 47 48 19 49 20 50 21 24 21 52 53 23 25 26 54 55 27 56 28 29 30 31 57 32 60 32 61 62 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 2 1 1 1 1 1 2 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 62 4.666 6.3981 16.7904 11.5942 13.3263 7.2641 17.6564 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 16.7904 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 5.7441 6.1426 4.666 2.9132 18.1934 17.6564 2.9132 1.4643 1.4643 -2.4827 0.5173 -0.4827 -0.4827 0.5173 -0.9827 1.0173 -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 0.5173 -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 -2.5653 -1.875 0.1373 0.172 0.7073 1.6373 -3.1373 -0.6498 -2.3156 8 8 8 8 8 8 8 8 8 8 8 8 14 14 17 18 19 20 27 27 28 29 30 31 17 18 19 20 21 21 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 677 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 2 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 00000371E07BB0004000000000000000000000000000000000003C6081000000000000814000001E04100000000C08C5D804B0C183C00008880225525000820000250A100888990864C8086032E09591942108609600E8C9871C88008E00000040000400000000008000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(3-carbamoylphenyl)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-carbamoylphenyl)-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-carbamoylphenyl)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-carbamoylphenyl)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-aminocarbonylphenyl)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-carbamoylphenyl)piperazino]butyl]-2H-thiochromene-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30N4O2S/c26-24(30)20-7-5-8-22(17-20)29-14-12-28(13-15-29)11-4-3-10-27-25(31)21-16-19-6-1-2-9-23(19)32-18-21/h1-2,5-9,16-17H,3-4,10-15,18H2,(H2,26,30)(H,27,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BJJSLTMNXXLPGN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.20894739 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.6 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)N 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)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.20894739 32 0 0 0 0 0 0 0 1 -1