65280060 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 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 11 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 19 19 20 4 9 5 8 24 9 14 14 6 7 21 9 22 23 12 13 10 25 26 15 27 28 14 16 17 29 18 30 19 31 32 33 34 35 36 37 38 39 40 20 41 20 42 43 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 5 2 6 7 21 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 5.5211 4.5981 7.1391 5.8301 5.4641 6.3301 5.4641 3.732 6.3301 2.866 7.4179 6.3301 4.5981 6.8301 2 7.0112 8.4124 6.3301 4.5981 5.4641 5.4641 6.5422 6.9407 4.5981 3.3335 4.1306 3.2646 2.4675 7.7823 6.8671 4.0611 1.69 1.4631 2.31 7.5776 6.759 6.4448 8.3476 9.029 8.4772 6.8671 4.0611 5.4641 1.2071 -0.3807 1.2071 2.1581 -0.8807 -0.3807 -1.8807 -0.8807 0.6193 -0.3807 2.9672 -2.3807 -2.3807 2.1581 -0.8807 3.8807 2.8626 -3.3807 -3.3807 -3.8807 -0.2607 -0.9633 -0.273 0.2393 -1.3556 -1.3556 0.0942 0.0942 3.4688 -2.0707 -2.0707 -0.3438 -1.1907 -1.4176 4.1329 4.4471 3.6285 2.246 2.7978 3.4792 -3.6907 -3.6907 -4.5007 8 8 8 8 8 3 8 8 8 8 8 8 1 1 3 3 4 5 7 7 12 13 18 19 4 9 9 14 14 6 12 13 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 266 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 00000371E07B000040000000000000000000000000016000000030000000000000000001C000001C04104000000D28C15B04331086C81000A4022262240082D0092000A809888038048888282280D9118420086090028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-isopropyl-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-[1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethyl]-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethyl]propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethyl]propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethyl]propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-isopropyl-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/C16H23N3S/c1-4-10-17-14(13-8-6-5-7-9-13)11-15-18-16(12(2)3)19-20-15/h5-9,12,14,17H,4,10-11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FLPZQJGXDYESIM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.16126892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H23N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(CC1=NC(=NS1)C(C)C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(CC1=NC(=NS1)C(C)C)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 2021.05.07 289.16126892 20 1 0 1 0 0 0 0 1 -1