62787393 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 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 17 18 19 19 19 21 21 21 18 20 13 19 14 21 16 8 16 26 17 20 20 37 38 9 10 22 11 12 23 24 25 13 27 15 28 14 15 29 17 18 30 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 8 5 9 10 22 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 7.9128 2.866 4.5981 4.5981 5.4641 6.4347 7.8195 4.5981 4.5981 3.732 3.732 5.4641 3.732 4.5981 5.4641 5.4641 6.3301 7.2437 2 7.4128 5.4641 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 8.4361 7.4551 2.2776 -3.0588 -4.0588 1.9412 0.4412 2.9357 4.0572 -0.0588 -1.0588 0.4412 -1.5588 -1.5588 -2.5588 -3.0588 -2.5588 1.4412 1.9412 1.5345 -2.5588 3.1436 -4.5588 0.5612 0.9782 0.7512 -0.0957 0.1312 -1.2488 -1.2488 -2.8688 0.928 -2.0218 -2.2488 -3.0957 -5.0957 -4.8688 -4.0218 4.122 4.5588 8 8 8 8 3 8 8 8 8 8 8 8 1 1 6 6 8 9 9 11 12 13 14 17 18 20 17 20 10 11 12 13 15 14 15 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 358 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 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B39792C81408AC032572740082F8A9672A390888959EACC88D6622A4B13B94302A64D6138AA8A7B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-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 2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-<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 2-amino-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 2-azanyl-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 2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17N3O3S/c1-8(16-13(18)10-7-21-14(15)17-10)9-4-5-11(19-2)12(6-9)20-3/h4-8H,1-3H3,(H2,15,17)(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PGKVEQFZSHXBSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.09906259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H17N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.37 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)N 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)N 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 2021.05.07 307.09906259 21 1 0 1 0 0 0 0 1 -1