69575456 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 21 22 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 33 33 33 22 23 17 18 24 20 26 32 33 13 17 44 21 23 9 10 13 34 11 35 36 12 37 38 12 39 40 41 42 14 43 15 16 18 45 19 46 21 20 20 47 22 48 25 49 50 51 27 52 53 54 55 56 28 29 30 57 31 58 32 59 32 60 61 62 63 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 13 6 8 14 43 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 6.2916 9.6063 7.8742 9.6063 2.4067 8.7403 7.7697 10.4723 11.3859 10.5768 12.055 11.555 9.6063 9.6063 8.7403 10.4723 8.7403 8.7403 10.4723 9.6063 7.8742 6.9607 6.7916 7.0082 6.3848 10.4723 5.3903 4.8025 4.9836 3.808 3.989 3.4013 2 10.5048 11.0759 11.8874 10.512 9.9568 12.4698 12.5566 12.1214 11.3634 9.6063 8.2033 8.2033 11.0092 11.0092 6.8318 7.3182 6.4713 6.6982 6.9864 6.3416 10.1623 11.0092 10.7823 5.0547 5.348 3.4436 3.7369 2.5664 1.7478 1.4336 1.8626 1.5262 -3.4738 -4.4738 4.0603 0.0262 2.5207 0.0262 -0.3806 1.0207 0.3626 1.2286 -0.4738 -1.4738 -1.9738 -1.9738 1.0262 -2.9738 -2.9738 -3.4738 1.5262 1.1194 2.7286 -2.9738 3.6422 -4.9738 3.7467 2.9377 4.6602 3.0422 4.7648 3.9558 4.9738 -0.593 -0.9175 -0.745 1.6373 1.0207 -0.0982 0.727 1.4808 1.8183 0.1462 -0.2838 -1.6638 -1.6638 -3.2838 0.513 -2.4369 -2.6638 -3.5108 3.7922 4.2606 -5.5108 -5.2838 -4.4369 2.3713 5.1618 2.5406 5.3312 5.226 5.5402 4.7216 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 13 14 14 15 16 18 19 21 27 27 28 29 30 31 22 23 21 23 6 15 16 18 19 20 20 22 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 609 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001E200000030600000000000000001D000001E04100000000D2CC5DE06B28792C81408AC032572540082F8A0672A38088895BEACC80D6622A4B13B94302A64D611AAA887B0D0F30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[cyclopentyl-(3,4-dimethoxyphenyl)methyl]-2-p-anisyl-thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30N2O4S/c1-30-20-11-8-17(9-12-20)14-24-27-21(16-33-24)26(29)28-25(18-6-4-5-7-18)19-10-13-22(31-2)23(15-19)32-3/h8-13,15-16,18,25H,4-7,14H2,1-3H3,(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XAJBKVIVKBRGCT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.19262862 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CC2=NC(=CS2)C(=O)NC(C3CCCC3)C4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CC2=NC(=CS2)C(=O)NC(C3CCCC3)C4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.19262862 33 1 0 1 0 0 0 0 1 -1