18083820 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 35 16 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 11 13 13 14 15 15 16 16 17 18 18 19 19 20 20 22 22 23 23 24 21 12 17 8 11 9 9 12 29 12 13 14 24 9 10 25 26 27 28 15 16 14 17 20 18 30 19 31 32 21 33 21 34 22 35 23 36 24 37 38 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 8 3 9 10 25 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 2.866 3.7891 2.866 2.866 4.5981 5.4071 6.6804 3.732 3.732 4.5981 2.866 4.5981 5.0981 5.6859 3.732 2 4.0981 3.732 2 5.2791 2.866 5.8669 6.8614 7.2682 3.732 4.2881 5.135 4.9081 5.135 4.269 1.4631 3.7336 4.269 1.4631 4.6625 5.6147 7.2259 7.8848 -5.5352 2.0526 -1.5352 0.4648 0.4648 2.0526 3.7081 -1.0352 -0.0352 -1.5352 -2.5352 1.4648 3.0036 3.8126 -3.0352 -3.0352 3.0036 -4.0352 -4.0352 4.7262 -4.5352 5.5352 5.4307 4.5171 -1.6552 -2.0722 -1.8452 -0.9983 0.1548 -2.7252 -2.7252 3.5052 -4.3452 -4.3452 4.791 6.1016 5.9323 4.4523 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 11 11 13 14 15 16 18 19 20 22 23 12 17 12 13 14 24 10 15 16 17 20 18 19 21 21 22 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 421 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 00000371C07B30004010000000000000000000000001600000003C400000000000000001F000001E0450000001A81CE5D606BF9792C81408AC013577740282F8A9712A3D09D8357E6CB88E66E2E4B99F973828ECD113D8EA3790C0000000100000000000000020000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenoxy)-N-[4-(2-pyridyl)thiazol-2-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenoxy)-N-[4-(2-pyridinyl)-2-thiazolyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenoxy)-<I>N</I>-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenoxy)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromanylphenoxy)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-bromophenoxy)-N-[4-(2-pyridyl)thiazol-2-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14BrN3O2S/c1-11(23-13-7-5-12(18)6-8-13)16(22)21-17-20-15(10-24-17)14-4-2-3-9-19-14/h2-11H,1H3,(H,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QEDWLCRNRXCASG-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 2021.05.07 402.99901 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14BrN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1=NC(=CS1)C2=CC=CC=N2)OC3=CC=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1=NC(=CS1)C2=CC=CC=N2)OC3=CC=C(C=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.99901 24 1 0 1 0 0 0 0 1 -1