62905598 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 17 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 15 15 17 17 19 19 20 21 21 21 18 20 10 17 12 17 16 9 16 26 18 19 9 11 13 22 23 11 12 24 14 14 25 27 16 18 28 29 30 31 20 21 32 33 34 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 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 2 5.0604 12.1734 12.1734 6.897 7.7631 4.2514 9.4951 8.6291 11.2272 10.3611 11.2272 9.4951 10.3611 6.031 6.897 12.757 5.165 3.5823 4.0823 2.5878 9.0276 8.2306 10.3611 8.9582 7.7631 10.3611 5.6325 6.4295 13.2179 13.2179 3.8301 2.0305 2.7587 1.4397 1.3933 0.2035 -1.406 1.3988 -0.1012 -0.008 -0.1012 0.3988 -0.1012 0.3988 -1.1012 -1.1012 -1.6012 -0.1012 0.3988 -0.6012 0.3988 0.7352 1.6012 0.6307 0.8737 0.8737 1.0188 -1.4112 -0.7212 -2.2212 -0.5762 -0.5762 -1.0159 -0.1865 2.1676 0.3589 0.0347 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 8 10 10 12 13 19 18 20 18 19 11 13 11 12 14 14 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 374 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 00000371C073300044000000000000000000000000016240000030000000000000004801C000001E06100000000C0FC5DE47B08F92C81408AC032572540082F8A0612A380888953EAE881D262AA4F11BE4302A64D611AEA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)thiazol-2-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-2-thiazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(chloromethyl)thiazol-2-yl]-N-piperonyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H13ClN2O3S/c15-5-10-7-21-14(17-10)4-13(18)16-6-9-1-2-11-12(3-9)20-8-19-11/h1-3,7H,4-6,8H2,(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATUDADRUIXDZCE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.0335411 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13ClN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)CNC(=O)CC3=NC(=CS3)CCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)CNC(=O)CC3=NC(=CS3)CCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.0335411 21 0 0 0 0 0 0 0 1 -1