63047698 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 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 15 16 17 18 18 18 19 19 19 20 17 20 12 18 13 19 15 7 15 25 16 20 8 9 21 10 11 22 23 24 12 26 14 27 13 14 28 16 17 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 7 5 8 9 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 7.9128 2.866 4.5981 4.5981 5.4641 6.4347 4.5981 4.5981 3.732 3.732 5.4641 3.732 4.5981 5.4641 5.4641 6.3301 7.2437 2 5.4641 7.4128 4.5981 4.042 3.1951 3.422 6.001 3.1951 6.001 6.001 7.3726 2.31 1.4631 1.69 5.1541 6.001 5.7741 7.665 2.9852 -2.3512 -3.3512 2.6488 1.1488 3.6433 0.6488 -0.3512 1.1488 -0.8512 -0.8512 -1.8512 -2.3512 -1.8512 2.1488 2.6488 2.242 -1.8512 -3.8512 3.8512 1.2688 1.6857 1.4588 0.6118 0.8388 -0.5412 -0.5412 -2.1612 1.6356 -1.3143 -1.5412 -2.3882 -4.3882 -4.1612 -3.3143 4.4176 8 8 8 8 3 8 8 8 8 8 8 8 1 1 6 6 7 8 8 10 11 12 13 16 17 20 16 20 9 10 11 12 14 13 14 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 330 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 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B68792C81408AC032573540082F8A0772A3808C8959EACC80D6622A4B13B94302A64D6118AA887B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(3,4-dimethoxyphenyl)ethyl]thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(3,4-dimethoxyphenyl)ethyl]-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(3,4-dimethoxyphenyl)ethyl]thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O3S/c1-9(16-14(17)11-7-20-8-15-11)10-4-5-12(18-2)13(6-10)19-3/h4-9H,1-3H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IHHXWMVSIWRBCL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.08816355 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC(=C(C=C1)OC)OC)NC(=O)C2=CSC=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC(=C(C=C1)OC)OC)NC(=O)C2=CSC=N2 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 2021.05.07 292.08816355 20 1 0 1 0 0 0 0 1 -1