5110655 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 16 16 8 8 8 7 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 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 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 23 23 24 24 24 26 27 27 28 28 29 29 30 31 3 4 6 15 23 25 22 10 11 18 22 45 25 31 26 31 12 32 33 13 34 35 14 36 37 14 38 39 40 41 16 17 18 42 20 43 19 20 21 44 46 47 48 23 49 50 25 26 27 28 29 51 30 52 30 53 54 55 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 8.1301 4.666 7.6301 8.6301 4.666 8.9962 6.3981 5.5321 4.666 8.9962 9.8622 9.8622 10.7282 10.7282 7.2641 7.2641 6.3981 6.3981 5.5321 5.5321 4.666 5.5321 5.5321 3.8 4.666 3.8 2.9061 2.9061 2 2 5.5321 8.3856 8.7841 10.2607 9.4637 9.4637 10.2607 11.3388 10.9403 10.9403 11.3388 7.801 6.3981 4.9951 6.935 4.976 4.1291 4.356 6.1426 5.7441 2.9132 2.9132 1.4643 1.4643 6.069 -3.0173 1.9827 -3.8834 -2.1513 -0.0173 -3.5173 -0.0173 3.4827 4.9827 -4.5173 -3.0173 -5.0173 -3.5173 -4.5173 -2.5173 -1.5173 -3.0173 -1.0173 -1.5173 -2.5173 -1.0173 0.4827 1.4827 3.4827 2.9827 4.4827 2.948 5.0173 3.4618 4.5035 4.4827 -4.4097 -5.0999 -2.5424 -2.5424 -5.4923 -5.4923 -3.625 -2.9347 -5.0999 -4.4097 -1.2073 -3.6373 -2.8273 0.2927 -0.4804 -0.7073 -1.5543 1.375 2.0653 2.328 5.6373 3.1498 4.8156 4.7927 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 15 15 16 17 18 19 24 24 24 26 27 28 29 25 31 26 31 16 17 18 20 19 20 25 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 708 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0006000000000000000000000000000000000003C7881000000000000B1F400001E04104000000C08C5DE04B7D1F6C8100AA80325737470C2D039710AB009D8383864988828A2E0D9D184240C689402E8C8271080000E10000000200200002000000040040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-methyl-5-(1-piperidylsulfonyl)phenyl]-2-quinazolin-4-ylsulfanyl-acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-methyl-5-(1-piperidinylsulfonyl)phenyl]-2-(4-quinazolinylthio)acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-quinazolin-4-ylsulfanylacetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methyl-5-piperidin-1-ylsulfonyl-phenyl)-2-quinazolin-4-ylsulfanyl-ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methyl-5-piperidinosulfonyl-phenyl)-2-(quinazolin-4-ylthio)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N4O3S2/c1-16-9-10-17(31(28,29)26-11-5-2-6-12-26)13-20(16)25-21(27)14-30-22-18-7-3-4-8-19(18)23-15-24-22/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,25,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DGAKDVIAOVPIHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.12898299 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H24N4O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=O)CSC3=NC=NC4=CC=CC=C43 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=O)CSC3=NC=NC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.12898299 31 0 0 0 0 0 0 0 1 -1