16193462 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 58 59 60 61 62 63 64 16 8 8 7 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 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 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 25 26 26 27 28 28 29 29 31 31 31 32 32 33 30 13 22 31 9 10 13 11 12 16 21 25 55 25 30 27 30 58 11 34 35 12 36 37 38 39 40 41 14 15 42 43 17 44 45 19 20 18 46 47 21 48 49 22 50 23 53 51 52 24 24 54 56 26 27 28 29 32 57 33 59 61 62 63 33 60 64 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 58 59 60 61 62 63 64 6.3981 6.3981 11.5942 8.1301 9.8622 4.666 5.5321 4.666 8.1301 8.9962 8.9962 9.8622 7.2641 7.2641 6.3981 10.7282 6.3981 5.5321 10.7282 11.5942 5.5321 11.5942 12.4603 12.4603 4.666 3.8 3.8 2.9061 2.9061 5.5321 12.4603 2 2 7.5196 7.9181 9.3947 8.5976 8.5976 9.3947 10.4728 10.0742 7.8747 7.4762 5.7875 6.186 7.0087 6.6101 4.9215 5.32 10.1913 6.1426 5.7441 11.5942 12.9972 4.1291 12.9972 2.9132 4.666 2.9132 1.4643 12.1503 12.9972 12.7703 1.4643 5.94 -2.06 -6.06 -2.06 -3.06 2.94 4.44 5.94 -3.06 -1.56 -3.56 -2.06 -1.56 -0.56 -0.06 -3.56 0.94 1.44 -4.56 -3.06 2.44 -5.06 -3.56 -4.56 3.94 4.44 5.44 3.9053 5.9747 5.44 -6.56 4.4192 5.4608 -2.9523 -3.6426 -1.085 -1.085 -4.035 -4.035 -2.1677 -1.4774 -0.6677 0.0226 0.0477 -0.6426 0.8323 1.5226 1.5477 0.8574 -4.87 2.3323 3.0226 -2.44 -3.25 2.63 -4.87 3.2854 6.56 6.5946 4.1071 -7.0969 -6.87 -6.0231 5.7729 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 16 19 20 22 23 25 26 26 27 28 29 32 25 30 27 30 19 20 22 23 24 24 26 27 28 29 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 694 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0004000000000000000000000000000000000003C6081000000000000814000001E04100000000C0CC1980633C683C00400AC02277274008208012122090988812E6C988C66B2C4F99B94302866D61BC8E82798D8030E00000002000200000000000400040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-thioxo-1H-quinazolin-4-yl)amino]hexan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(3-methoxyphenyl)-1-piperazinyl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1-hexanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-sulfanylidene-1<I>H</I>-quinazolin-4-yl)amino]hexan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]hexan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(3-methoxyphenyl)piperazino]-6-[(2-thioxo-1H-quinazolin-4-yl)amino]hexan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H31N5O2S/c1-32-20-9-7-8-19(18-20)29-14-16-30(17-15-29)23(31)12-3-2-6-13-26-24-21-10-4-5-11-22(21)27-25(33)28-24/h4-5,7-11,18H,2-3,6,12-17H2,1H3,(H2,26,27,28,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DBNFHJVQEYBEQY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.21984642 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H31N5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCCCCNC3=NC(=S)NC4=CC=CC=C43 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)N2CCN(CC2)C(=O)CCCCCNC3=NC(=S)NC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.21984642 33 0 0 0 0 0 0 0 1 -1