65280632 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 5 12 6 8 12 11 18 31 12 17 17 7 11 22 9 23 24 10 25 26 10 13 14 27 28 15 29 16 30 16 32 33 19 34 35 36 20 37 38 21 39 40 41 42 43 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 2 7 11 22 3 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 6.5026 5.5321 6.3981 7.3116 7.4808 5.5321 4.666 4.666 3.8 3.8 6.3981 6.3981 2.9061 2.9061 2 2 7.9808 7.2641 8.9753 9.5631 10.5576 6.069 5.0646 4.2675 4.2675 5.0646 6.6101 7.0087 2.9132 2.9132 5.8612 1.4643 1.4643 7.5741 7.801 6.9541 9.5325 8.8044 9.0058 9.734 10.6224 11.1742 10.4928 -2.1433 -0.6488 1.8512 -0.742 -2.3512 0.3512 0.8512 -1.1488 0.3512 -0.6488 0.8512 -1.1488 0.8859 -1.1834 0.372 -0.6696 -1.4852 2.3512 -1.3807 -2.1897 -2.0852 0.0412 1.3262 1.3262 -1.6237 -1.6237 0.2686 0.9589 1.5058 -1.8034 2.1612 0.6841 -0.9817 1.8143 2.6612 2.8882 -1.1089 -0.7847 -2.4615 -2.7857 -2.7018 -2.0203 -1.4686 8 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 5 6 9 9 10 13 14 15 5 12 12 17 17 11 10 13 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80004000000000000000000000000001600000003C4000000000000000B1C000001C04104000000C28C11B04331087C81000A4022262240082D0092000A80988803804888868228099119420086890028888071080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-1-[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-1-[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-methyl-1-[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1<I>H</I>-isoquinolin-3-yl]methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-1-[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-1-[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl-[[2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H22N4S/c1-3-6-15-18-16(21-19-15)20-11-13-8-5-4-7-12(13)9-14(20)10-17-2/h4-5,7-8,14,17H,3,6,9-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QFMSCGHGESWURH-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 2021.05.07 302.15651789 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H22N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CNC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CNC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.15651789 21 1 0 1 0 0 0 0 1 -1