44223952 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 14 14 15 15 16 17 18 18 19 20 20 20 21 22 23 23 24 25 26 27 27 27 25 26 16 23 17 23 13 20 33 12 24 13 24 22 26 10 11 15 11 12 13 14 18 28 19 16 29 19 30 17 21 21 31 32 22 34 35 36 25 37 38 39 40 27 41 42 43 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 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 9.0732 2.5836 2.5836 8.7423 8.7539 9.66 10.3931 6.1279 7.86 5.2619 6.9939 7.86 8.7539 4.3958 6.1279 3.5298 3.5298 5.2619 6.9939 9.6025 4.3958 9.591 2 9.66 8.7752 10.0731 10.6515 6.9939 4.3958 5.591 5.7988 6.9939 8.2018 10.2118 9.8213 4.3958 1.5391 1.5391 10.1957 8.1878 10.1458 11.0101 11.1573 -2.6424 1.7398 0.1303 0.4005 3.4697 1.9142 -1.7066 1.9351 1.9351 1.4351 1.4351 2.9351 1.4004 1.9351 2.9351 1.4351 0.4351 0.4351 3.4351 -0.1095 -0.0649 -1.1094 0.9351 2.9559 -1.6878 -2.654 -3.4697 0.8151 2.5551 3.2451 0.1251 4.0551 0.0967 -0.2242 0.4706 -0.6849 1.3498 0.5203 3.268 -1.4894 -3.8283 -3.9755 -3.1111 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 8 8 9 9 9 10 10 12 14 15 16 17 18 22 25 26 12 24 13 24 22 26 11 15 11 12 13 14 18 19 16 19 17 21 21 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 512 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001624000003C6080000000000048B1FC00001E04100000000C0CC5DE07B7FFF6C81408A4032663640082F8A9712AB809D8B43EEC989D6EA2E4F9DBB4342A6CC013EEE82790C0F00EA8000300000240005000060000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-N-[(2-methylthiazol-4-yl)methyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-N-[(2-methyl-4-thiazolyl)methyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-<I>N</I>-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]-[(2-methylthiazol-4-yl)methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16N4O2S/c1-12-24-15(9-27-12)8-21-20-16-6-13(2-4-17(16)22-10-23-20)14-3-5-18-19(7-14)26-11-25-18/h2-7,9-10H,8,11H2,1H3,(H,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LELRIWOVACJYND-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 2021.05.07 376.09939694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CS1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CS1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.09939694 27 0 0 0 0 0 0 0 1 -1