60244537 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 39 40 41 42 43 44 16 8 8 7 7 6 6 6 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 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 18 19 20 21 21 21 22 22 22 19 20 17 21 14 6 14 30 18 20 7 9 23 8 24 25 10 26 27 11 12 13 28 29 15 31 16 32 33 34 35 18 17 36 17 37 19 38 22 39 40 41 42 43 44 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 6 4 7 9 23 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 39 40 41 42 43 44 7.0468 3.732 3.732 4.5981 5.5686 3.732 2.866 2.866 3.732 2 4.5981 2.866 2 4.5981 4.5981 2.866 3.732 5.4641 6.3776 6.5468 2.866 6.9535 3.732 2.2554 2.654 3.4766 3.0781 1.3894 1.788 5.135 5.135 2.3291 2.62 2 1.38 5.135 2.3291 6.5066 2.556 2.3291 3.176 7.5199 7.2057 6.3871 2.5284 -3.808 2.192 0.692 3.1865 0.192 0.692 1.692 -0.808 2.192 -1.308 -1.308 3.192 1.692 -2.308 -2.308 -2.808 2.192 1.7853 3.3944 -4.308 4.308 0.812 0.7997 0.1094 1.5844 2.2746 2.2997 1.6094 0.382 -0.998 -0.998 3.192 3.812 3.192 -2.618 -2.618 1.1788 -3.771 -4.618 -4.8449 4.0558 4.8744 4.5602 8 8 8 8 3 8 8 8 8 8 8 8 1 1 5 5 6 9 9 11 12 15 16 18 19 20 18 20 7 11 12 15 16 17 17 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 346 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0672A380888959E2CC80C6622A4B13B94302864D611A8A88790D0E30E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-methoxyphenyl)pentyl]-2-methyl-thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-methoxyphenyl)pentyl]-2-methyl-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(4-methoxyphenyl)pentyl]-2-methyl-1,3-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-methoxyphenyl)pentyl]-2-methyl-1,3-thiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-methoxyphenyl)pentyl]-2-methyl-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-methoxyphenyl)pentyl]-2-methyl-thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22N2O2S/c1-4-5-6-15(13-7-9-14(21-3)10-8-13)19-17(20)16-11-22-12(2)18-16/h7-11,15H,4-6H2,1-3H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OHZVRIFFQQTKND-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.14019912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H22N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(C1=CC=C(C=C1)OC)NC(=O)C2=CSC(=N2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(C1=CC=C(C=C1)OC)NC(=O)C2=CSC(=N2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.14019912 22 1 0 1 0 0 0 0 1 -1