3240101 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 65 66 67 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 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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 18 18 19 19 20 20 21 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 34 35 35 35 22 16 21 33 35 16 17 18 15 21 22 19 20 23 22 25 56 11 12 15 36 13 14 16 37 13 38 39 14 40 41 42 43 44 45 46 47 19 48 49 20 50 51 52 53 54 55 24 26 27 25 28 29 30 57 31 58 32 59 34 60 33 61 33 62 34 63 64 65 66 67 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 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 56 57 58 59 60 61 62 63 64 65 66 67 6.3981 9.8622 4.666 15.9244 10.7282 5.5321 12.4603 4.666 7.2641 8.9962 8.1301 7.2641 8.9962 8.1301 6.3981 9.8622 10.7282 11.5942 11.5942 12.4603 4.666 5.5321 13.3263 3.8 3.8 14.1923 13.3263 2.9061 2.9061 15.0583 14.1923 2 15.0583 2 16.7904 6.7272 9.5331 7.7316 8.5287 7.0521 6.6535 9.2082 9.6067 8.5287 7.7316 5.9996 6.7966 10.1176 10.5162 11.9928 11.1957 11.1957 11.9928 13.0708 12.6723 4.666 14.1923 12.7894 2.9132 2.9132 15.5953 14.1923 1.4643 1.4643 17.1004 17.3273 16.4804 1.25 2.25 -1.75 -2.25 0.75 -0.25 -0.25 1.25 -0.25 0.75 -0.75 0.75 -0.25 1.25 -0.75 1.25 -0.25 1.25 -0.75 0.75 -0.75 0.75 -0.75 -0.25 0.75 -0.25 -1.75 -0.7847 1.2847 -0.75 -2.25 -0.2708 -1.75 0.7708 -1.75 0.06 0.44 -1.225 -1.225 1.3326 0.6423 -0.8326 -0.1423 1.725 1.725 -1.225 -1.225 -0.1423 -0.8326 1.725 1.725 -1.225 -1.225 0.6423 1.3326 1.87 0.37 -2.06 -1.4046 1.9046 -0.44 -2.87 -0.5829 1.0829 -2.2869 -1.44 -1.2131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 21 23 23 24 24 25 26 27 28 29 30 31 32 21 22 22 25 24 26 27 25 28 29 30 31 32 34 33 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0004000000000000000000000000000000000003C78C1020000000000B14000001E04100000000D0CC1980633C683C004008C02255250008208002522090888010E6CC88C663AC4F59B9431A86CD713C8E9E7B8C8008E00400000000200008080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-2-thioxo-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[[4-(4-methoxyphenyl)-1-piperazinyl]-oxomethyl]cyclohexyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-2-sulfanylidene-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]carbonylcyclohexyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexyl]methyl]-2-thioxo-1H-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H32N4O3S/c1-34-22-12-10-21(11-13-22)29-14-16-30(17-15-29)25(32)20-8-6-19(7-9-20)18-31-26(33)23-4-2-3-5-24(23)28-27(31)35/h2-5,10-13,19-20H,6-9,14-18H2,1H3,(H,28,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LOIZBJVKBCDYBR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.21951207 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H32N4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3CCC(CC3)CN4C(=O)C5=CC=CC=C5NC4=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3CCC(CC3)CN4C(=O)C5=CC=CC=C5NC4=S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.21951207 35 0 0 0 0 0 0 0 1 -1