70458421 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 68 69 70 71 72 73 74 75 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 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 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 30 30 31 32 32 35 35 35 33 35 24 34 8 9 10 13 14 18 31 34 70 34 74 75 11 12 36 13 37 38 14 39 40 15 41 42 16 43 44 45 46 47 48 17 49 50 19 51 52 20 53 54 22 23 21 55 56 24 57 58 59 60 61 25 62 26 63 28 27 64 27 65 66 29 30 31 67 32 68 33 33 69 71 72 73 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 8 4 11 12 36 3 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 68 69 70 71 72 73 74 75 2.866 7.1962 6.3301 8.9282 10.6603 4.5981 5.4641 8.0622 8.9282 9.7942 8.0622 7.1962 9.7942 10.6603 7.1962 7.1962 7.1962 11.5263 6.3301 6.3301 6.3301 12.3923 11.5263 6.3301 13.2583 12.3923 13.2583 5.4641 5.4641 4.5981 4.5981 3.732 3.732 5.4641 2 8.0622 8.3176 8.7162 10.1928 9.3957 8.6728 8.2742 6.9841 6.5856 9.3957 10.1928 11.2708 10.8723 6.5856 6.9841 7.4082 7.8067 7.8067 7.4082 6.1181 5.7196 5.7196 6.1181 5.7101 6.3301 6.9501 12.3923 10.9893 13.7953 12.3923 13.7953 6.001 4.5981 3.1951 4.0611 1.69 1.4631 2.31 6.001 4.9272 3.345 1.845 4.345 -3.155 -4.155 4.345 5.845 -2.655 -4.155 -2.655 -1.655 -3.155 -4.655 -3.155 -1.155 -4.155 -0.155 -4.655 -4.655 0.345 -5.655 -4.155 -5.655 1.345 -4.655 -6.155 -5.655 1.845 2.845 1.345 3.345 1.845 2.845 4.845 2.845 -3.275 -4.0473 -4.7376 -2.18 -2.18 -1.7627 -1.0724 -2.5724 -3.2627 -5.13 -5.13 -3.2627 -2.5724 -1.0473 -1.7376 -4.7376 -4.0473 -0.2627 0.4276 -4.0724 -4.7627 0.4527 -0.2376 -5.655 -6.275 -5.655 -3.535 -5.965 -4.345 -6.775 -5.965 3.155 0.725 1.535 4.655 3.3819 2.535 2.3081 6.155 6.155 3 8 8 8 8 8 8 8 8 8 8 8 8 8 18 18 22 23 25 26 28 28 29 30 31 32 12 22 23 25 26 27 27 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0004000000000000000000000000000000000003C6080000000000000014000001E04100000000C2CC1D804B3C183C000088802A4525000820000250A1008881D0864C8886032E09591942108609402C8C9A71C88C08E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(methylthio)-5-[1-oxo-6-(4-phenyl-1-piperazinyl)decyl]phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(methylthio)-5-[6-(4-phenylpiperazino)decanoyl]phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H40N4O2S/c1-3-4-10-23(31-17-19-32(20-18-31)24-11-6-5-7-12-24)13-8-9-14-26(33)22-15-16-27(35-2)25(21-22)30-28(29)34/h5-7,11-12,15-16,21,23H,3-4,8-10,13-14,17-20H2,1-2H3,(H3,29,30,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MYEUCBADXPATTD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.28719770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H40N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(CCCCC(=O)C1=CC(=C(C=C1)SC)NC(=O)N)N2CCN(CC2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(CCCCC(=O)C1=CC(=C(C=C1)SC)NC(=O)N)N2CCN(CC2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.28719770 35 1 0 1 0 0 0 0 1 -1