42601085 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 16 8 7 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 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 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 28 30 30 30 23 24 29 30 6 9 12 6 8 33 7 9 7 11 10 31 32 14 13 34 35 17 18 16 36 19 37 38 15 39 16 20 40 21 41 22 42 43 44 45 46 47 48 23 49 23 50 25 26 27 51 28 52 29 53 29 54 55 56 57 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 10.1279 12.1279 4.5981 5.855 5.5443 5.5443 6.1279 5.1871 4.5981 5.4978 7.1279 3.732 4.8299 3.732 2.866 2.866 7.6279 7.6279 5.1406 2 8.6279 8.6279 9.1279 10.6279 11.6279 10.1279 12.1279 10.6279 11.6279 13.1279 4.6402 4.8046 6.4616 6.0447 5.8803 3.732 4.283 4.4474 3.732 2.3291 7.3179 7.3179 5.7299 5.3332 4.5513 1.69 1.4631 2.31 8.9379 8.9379 11.9379 9.5079 12.7479 10.3179 13.1279 13.7479 13.1279 -0.8404 -4.3045 -0.3404 0.9149 -1.6451 -0.0357 -0.8404 1.6592 -1.3404 2.6097 -0.8404 0.1596 3.354 -1.8404 -1.3404 -0.3404 0.0256 -1.7064 4.3045 -1.8404 0.0256 -1.7064 -0.8404 -1.7064 -1.7064 -2.5724 -2.5724 -3.4385 -3.4385 -4.3045 1.9512 1.1712 1.0427 2.3177 3.0976 0.7796 3.646 2.8661 -2.4604 -0.0304 0.5626 -2.2434 4.1119 4.8938 4.4971 -1.3035 -2.1504 -2.3773 0.5626 -2.2434 -1.1695 -2.5724 -2.5724 -3.9754 -4.9245 -4.3045 -3.6845 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 5 5 6 9 11 11 12 14 15 17 18 21 22 24 24 25 26 27 28 6 9 12 7 9 7 14 17 18 16 15 16 21 22 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 505 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20004000000000000000000000000001600000003C608000000000005801F400001E04100000000C0CC1DF063FB79FCC1C08A0033667640082882D313AB009D8B83E7C988C6EE2E4B99B9430286CD013E8E82790C0800E10800000000000002100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-2-[4-(4-methoxyphenyl)sulfanylphenyl]-7-methyl-imidazo[1,2-a]pyridin-3-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-2-[4-[(4-methoxyphenyl)thio]phenyl]-7-methyl-3-imidazo[1,2-a]pyridinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-butyl-2-[4-(4-methoxyphenyl)sulfanylphenyl]-7-methylimidazo[1,2-a]pyridin-3-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-2-[4-(4-methoxyphenyl)sulfanylphenyl]-7-methylimidazo[1,2-a]pyridin-3-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-2-[4-(4-methoxyphenyl)sulfanylphenyl]-7-methyl-imidazo[1,2-a]pyridin-3-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyl-[2-[4-[(4-methoxyphenyl)thio]phenyl]-7-methyl-imidazo[1,2-a]pyridin-3-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H27N3OS/c1-4-5-15-26-25-24(27-23-17-18(2)14-16-28(23)25)19-6-10-21(11-7-19)30-22-12-8-20(29-3)9-13-22/h6-14,16-17,26H,4-5,15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OQGAUJGLCAOXMM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.18748367 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H27N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC=C(C=C3)SC4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC=C(C=C3)SC4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.18748367 30 0 0 0 0 0 0 0 1 -1