44223970 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 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 6 1 1 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 10 10 10 11 12 12 13 13 13 14 15 15 16 17 17 18 19 20 20 20 21 21 22 23 24 25 25 26 27 28 28 28 26 27 18 25 22 25 9 13 20 9 24 14 24 19 27 9 11 14 11 12 15 29 17 21 19 30 31 16 16 32 33 18 34 22 26 35 36 37 23 38 23 39 40 41 42 43 28 44 45 46 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 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 44 45 46 9.0732 2.5836 2.5836 8.7423 9.66 8.7539 10.3931 7.86 8.7539 6.1279 6.9939 5.2619 9.6025 7.86 6.1279 6.9939 4.3958 3.5298 9.591 7.8706 5.2619 3.5298 4.3958 9.66 2 8.7752 10.0731 10.6515 6.9939 10.2118 9.8213 5.591 6.9939 4.3958 7.5668 7.3301 8.1744 5.7988 4.3958 10.1957 1.5391 1.5391 8.1878 10.1458 11.0101 11.1573 -2.6424 1.7398 0.1303 0.4005 1.9142 3.4697 -1.7066 1.9351 1.4004 1.9351 1.4351 1.4351 -0.1095 2.9351 2.9351 3.4351 1.9351 1.4351 -1.1094 -0.0895 0.4351 0.4351 -0.0649 2.9559 0.9351 -1.6878 -2.654 -3.4697 0.8151 -0.2242 0.4706 3.2451 4.0551 2.5551 0.451 -0.3933 -0.63 0.1251 -0.6849 3.268 1.3498 0.5203 -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 8 10 10 12 12 14 15 17 18 19 21 22 26 27 9 24 14 24 19 27 9 11 14 11 15 17 21 16 16 18 22 26 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 541 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001624000003C6080000000000048B1FC00001E04000000000C0CC5DE07B7FFF7081408A4032663640082F8A9712AB809D8343EEC989D6EA2E4F9DBB4342A6CC013EEE82790C0F00EA8000300000240005000060000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-N-methyl-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-methyl-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>-methyl-<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-methyl-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-methyl-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]-methyl-[(2-methylthiazol-4-yl)methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18N4O2S/c1-13-24-16(10-28-13)9-25(2)21-17-7-14(3-5-18(17)22-11-23-21)15-4-6-19-20(8-15)27-12-26-19/h3-8,10-11H,9,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PMDAVRLCSZSLRH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.11504700 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CS1)CN(C)C2=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)CN(C)C2=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 88.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.11504700 28 0 0 0 0 0 0 0 1 -1