60622848 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 9 8 8 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 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 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 25 26 27 27 28 28 29 30 31 31 20 22 26 12 23 31 25 31 9 11 12 10 16 17 15 20 10 32 33 34 35 14 36 37 13 15 38 39 18 19 22 40 41 42 43 44 45 26 46 27 47 21 24 28 48 24 25 49 29 30 30 50 29 51 52 53 54 55 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 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 7.7742 2 5.616 12.232 12.232 5.797 7.9671 8.5832 6.3848 7.3794 4.8025 6.2038 7.1983 4.3958 7.605 8.9616 7.5604 3.4013 4.9836 8.6877 9.5537 7.105 11.2858 10.4198 11.2858 2.9945 4.5768 9.5537 10.4198 3.5823 12.8156 6.5557 5.8276 7.2084 7.9366 4.2009 4.8458 7.7999 7.155 8.8968 9.5783 9.0265 8.1268 7.3082 6.994 3.0368 5.6002 6.4884 10.4198 4.9413 9.0168 10.4198 3.3301 13.2765 13.2765 -2.3964 3.2851 -0.5781 -2.1849 -3.7943 1.1444 2.658 -0.9951 1.9535 1.8489 1.249 0.2309 0.1264 2.1625 -0.7872 2.5534 3.5715 2.267 2.9715 -1.9896 -2.4896 -1.6532 -2.4896 -1.9896 -3.4896 3.1806 3.8851 -3.4896 -3.9896 3.9896 -2.9896 2.5494 2.2252 1.253 1.5771 1.099 0.6305 0.2764 0.7449 1.9368 2.4886 3.17 3.8237 4.1379 3.3193 1.7655 2.9067 -1.718 -1.3696 4.3867 -3.7996 -4.6096 4.556 -3.4043 -2.5749 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 14 14 15 18 19 21 21 23 23 25 26 27 28 20 22 15 20 18 19 22 26 27 24 28 24 25 29 30 30 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B310040000000000000000000000000016240000030600000000000004801D000001F04000000000C0CC5DE0FB28F93081408AC032572540082F8A0612A380888353EAC981D66BAA4F51BB4302A64C611AEA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-<I>N</I>-[2-(dimethylamino)ethyl]-<I>N</I>-[(3-fluorophenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[2-(dimethylamino)ethyl]-N-(3-fluorobenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24FN3O3S/c1-26(2)8-9-27(13-16-4-3-5-18(24)10-16)22(28)12-19-14-31-23(25-19)17-6-7-20-21(11-17)30-15-29-20/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KPVASXLTWDESJZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.15224097 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24FN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCN(CC1=CC(=CC=C1)F)C(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCN(CC1=CC(=CC=C1)F)C(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.15224097 31 0 0 0 0 0 0 0 1 -1