65280119 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 16 7 7 7 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 4 10 5 8 23 10 16 16 6 7 20 10 21 22 11 12 9 24 25 13 26 27 14 28 15 29 30 31 32 17 33 17 34 18 35 19 36 37 38 39 40 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 2 6 7 20 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 3.8968 4.8198 2.2788 3.5878 3.9538 3.0878 3.9538 5.6859 6.5519 3.0878 4.8198 3.0878 7.4179 4.8198 3.0878 2.5878 3.9538 2 2.4067 3.9538 2.4772 2.8757 4.8198 5.2873 6.0844 6.9504 6.1534 5.3568 2.5508 7.1079 7.9548 7.7279 5.3568 2.5508 3.9538 1.486 1.5693 2.9731 2.6589 1.8403 1.2071 -0.3807 1.2071 2.1581 -0.8807 -0.3807 -1.8807 -0.8807 -0.3807 0.6193 -2.3807 -2.3807 -0.8807 -3.3807 -3.3807 2.1581 -3.8807 2.9672 3.8807 -0.2607 -0.273 -0.9633 0.2393 -1.3556 -1.3556 0.0942 0.0942 -2.0707 -2.0707 -1.4176 -1.1907 -0.3438 -3.6907 -3.6907 -4.5007 3.3139 2.5212 3.6285 4.4471 4.1329 8 8 8 8 8 3 8 8 8 8 8 8 1 1 3 3 4 5 7 7 11 12 14 15 4 10 10 16 16 6 11 12 14 15 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 244 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 00000371E073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C28C15B04331086C81000A4022262240082D0092000A809888038048888282280D9118420086090028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-ethyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]-propyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H21N3S/c1-3-10-16-13(12-8-6-5-7-9-12)11-15-17-14(4-2)18-19-15/h5-9,13,16H,3-4,10-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XSVMVXHBDPVQJM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.14561886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H21N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(CC1=NC(=NS1)CC)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(CC1=NC(=NS1)CC)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.14561886 19 1 0 1 0 0 0 0 1 -1