62047022 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 7 8 8 9 9 10 10 11 11 12 13 14 15 16 17 17 17 18 19 19 19 20 18 20 12 17 13 19 15 9 15 27 16 20 8 9 21 22 10 11 23 24 12 25 14 26 13 14 28 16 18 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 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 35 36 9.6448 4.5981 2.866 6.3301 7.1962 8.1667 6.3301 5.4641 6.3301 5.4641 4.5981 4.5981 3.732 3.732 7.1962 8.0622 5.4641 8.9757 2 9.1448 6.9407 6.5422 5.7196 6.1181 6.001 4.5981 7.7331 3.1951 5.7741 6.001 5.1541 9.1046 1.69 1.4631 2.31 9.397 -2.9852 3.3512 2.3512 -2.6488 -1.1488 -3.6433 0.3512 0.8512 -0.6488 1.8512 0.3512 2.3512 1.8512 0.8512 -2.1488 -2.6488 3.8512 -2.242 1.8512 -3.8512 0.2436 0.9338 -0.5411 -1.2314 2.1612 -0.2688 -0.8388 0.5412 3.3143 4.1612 4.3882 -1.6356 2.3882 1.5412 1.3143 -4.4176 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 11 12 13 16 18 20 16 20 10 11 12 14 13 14 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 317 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04100000000C0CC5DE06B68792C81408AC032573540082F8A0772A3808C8959EACC80D6622A4B13B94302A24D6118AA88790D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(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-[2-(3,4-dimethoxyphenyl)ethyl]-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(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-[2-(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-[2-(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-homoveratrylthiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O3S/c1-18-12-4-3-10(7-13(12)19-2)5-6-15-14(17)11-8-20-9-16-11/h3-4,7-9H,5-6H2,1-2H3,(H,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AVJKMFJWEGAWGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 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 COC1=C(C=C(C=C1)CCNC(=O)C2=CSC=N2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CCNC(=O)C2=CSC=N2)OC 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 0 0 0 0 0 0 0 1 -1