66388746 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 16 8 8 8 7 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 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 15 15 16 16 18 18 20 20 21 17 21 10 16 12 16 19 9 19 29 17 18 20 35 36 9 11 13 22 23 11 12 24 14 14 25 26 17 20 27 28 30 31 19 21 32 33 34 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 35 36 3.9246 11.6496 11.6496 6.3733 7.2393 5.4028 2.6166 8.9714 8.1054 10.7034 9.8374 10.7034 8.9714 9.8374 4.0179 12.2333 4.4246 5.5073 6.3733 3.0233 4.5937 8.5039 7.7068 9.8374 8.4344 9.8374 3.9746 4.6194 7.2393 12.6941 12.6941 3.0666 2.4218 4.4648 2 2.981 0.7314 1.3726 -0.2369 2.5678 1.0678 0.0733 -2.0662 1.0678 1.5678 1.0678 1.5678 0.0678 0.0678 -0.4322 -1.0482 0.5678 -0.1346 1.0678 1.5678 -1.1527 1.4746 2.0428 2.0428 2.1878 -0.2422 -1.0522 -1.6666 -1.1982 0.4478 0.1531 0.9826 -0.5342 -1.0027 2.081 -2.131 -2.5678 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 10 12 13 18 17 21 17 18 11 13 11 12 14 14 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 371 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C073300040000000000000000000000000016240000030000000000000004801C000001E04100000000C0CC5DE07B08F92C81408AC032572540082F8A0672A38088895BEACC81D6622A4F13BB4302A64D611AEA887B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-aminoethyl)-<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-azanylethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-aminoethyl)-N-piperonyl-thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H15N3O3S/c15-4-3-13-17-10(7-21-13)14(18)16-6-9-1-2-11-12(5-9)20-8-19-11/h1-2,5,7H,3-4,6,8,15H2,(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BPDVHKFPVYBPAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.08341252 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H15N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CSC(=N3)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CSC(=N3)CCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.08341252 21 0 0 0 0 0 0 0 1 -1