5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile

C159H163N17O39S7 — CID 157355404

IUPAC5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cn1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cn1.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(N2CC(=O)NS2(=O)=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(N2CC(=O)NS2(=O)=O)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(N2CC(=O)NS2(=O)=O)cc1.N#Cc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cc1
InChIInChI=1S/C30H34N2O6S.C28H31N3O7S.C27H29N3O8S2.C27H29N3O7S.C24H19N3O5S.C23H21N3O6S/c1-19-16-23(37-15-14-30(3,4)34)17-20(2)29(19)26-7-5-6-25-24(26)12-13-27(25)38-22-10-8-21(9-11-22)32-18-28(33)31-39(32,35)36;1-18-23(13-14-27(29-18)36-16-15-28(2,3)33)38-24-6-4-5-21-22(24)11-12-25(21)37-20-9-7-19(8-10-20)31-17-26(32)30-39(31,34)35;1-18-23(13-14-27(28-18)36-15-4-16-39(2,32)33)38-24-6-3-5-21-22(24)11-12-25(21)37-20-9-7-19(8-10-20)30-17-26(31)29-40(30,34)35;1-27(2,32)14-15-35-26-13-10-20(16-28-26)37-23-5-3-4-21-22(23)11-12-24(21)36-19-8-6-18(7-9-19)30-17-25(31)29-38(30,33)34;25-14-16-4-8-18(9-5-16)31-22-3-1-2-20-21(22)12-13-23(20)32-19-10-6-17(7-11-19)27-15-24(28)26-33(27,29)30;1-30-23-12-9-17(13-24-23)32-20-4-2-3-18-19(20)10-11-21(18)31-16-7-5-15(6-8-16)26-14-22(27)25-33(26,28)29/h5-11,16-17,27,34H,12-15,18H2,1-4H3,(H,31,33);4-10,13-14,25,33H,11-12,15-17H2,1-3H3,(H,30,32);3,5-10,13-14,25H,4,11-12,15-17H2,1-2H3,(H,29,31);3-10,13,16,24,32H,11-12,14-15,17H2,1-2H3,(H,29,31);1-11,23H,12-13,15H2,(H,26,28);2-9,12-13,21H,10-11,14H2,1H3,(H,25,27)/t27-;2*25-;24-;23-;21-/m111111/s1
InChIKeyBIAGNFZSJMIZOW-XBUGKTGPSA-N
MW3160.60 g/mol
LogP22.36
Rot. Bonds47

About 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile

5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile (PubChem CID 157355404) has the molecular formula C159H163N17O39S7 and a molecular weight of 3160.60 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
PubChem CID157355404
Molecular FormulaC159H163N17O39S7
Molecular Weight3160.60 g/mol
Exact Mass3157.93
IUPAC Name5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cn1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cn1.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(N2CC(=O)NS2(=O)=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(N2CC(=O)NS2(=O)=O)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(N2CC(=O)NS2(=O)=O)cc1.N#Cc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cc1
InChIInChI=1S/C30H34N2O6S.C28H31N3O7S.C27H29N3O8S2.C27H29N3O7S.C24H19N3O5S.C23H21N3O6S/c1-19-16-23(37-15-14-30(3,4)34)17-20(2)29(19)26-7-5-6-25-24(26)12-13-27(25)38-22-10-8-21(9-11-22)32-18-28(33)31-39(32,35)36;1-18-23(13-14-27(29-18)36-16-15-28(2,3)33)38-24-6-4-5-21-22(24)11-12-25(21)37-20-9-7-19(8-10-20)31-17-26(32)30-39(31,34)35;1-18-23(13-14-27(28-18)36-15-4-16-39(2,32)33)38-24-6-3-5-21-22(24)11-12-25(21)37-20-9-7-19(8-10-20)30-17-26(31)29-40(30,34)35;1-27(2,32)14-15-35-26-13-10-20(16-28-26)37-23-5-3-4-21-22(23)11-12-24(21)36-19-8-6-18(7-9-19)30-17-25(31)29-38(30,33)34;25-14-16-4-8-18(9-5-16)31-22-3-1-2-20-21(22)12-13-23(20)32-19-10-6-17(7-11-19)27-15-24(28)26-33(27,29)30;1-30-23-12-9-17(13-24-23)32-20-4-2-3-18-19(20)10-11-21(18)31-16-7-5-15(6-8-16)26-14-22(27)25-33(26,28)29/h5-11,16-17,27,34H,12-15,18H2,1-4H3,(H,31,33);4-10,13-14,25,33H,11-12,15-17H2,1-3H3,(H,30,32);3,5-10,13-14,25H,4,11-12,15-17H2,1-2H3,(H,29,31);3-10,13,16,24,32H,11-12,14-15,17H2,1-2H3,(H,29,31);1-11,23H,12-13,15H2,(H,26,28);2-9,12-13,21H,10-11,14H2,1H3,(H,25,27)/t27-;2*25-;24-;23-;21-/m111111/s1
InChIKeyBIAGNFZSJMIZOW-XBUGKTGPSA-N
XLogP22.36
TPSA716.74 Ų
H-Bond Donors9
H-Bond Acceptors44
Rotatable Bonds47
Heavy Atoms222
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003160.60
LogP ≤ 522.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile?
The IUPAC name of 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile (CID 157355404) is 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile.
What is the SMILES notation for 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile?
The canonical SMILES for 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile is CC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cn1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cn1.Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc2c1CC[C@H]2Oc1ccc(N2CC(=O)NS2(=O)=O)cc1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(N2CC(=O)NS2(=O)=O)cc1.Cc1nc(OCCCS(C)(=O)=O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(N2CC(=O)NS2(=O)=O)cc1.N#Cc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cc1.
What is the InChIKey of 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile?
The InChIKey is BIAGNFZSJMIZOW-XBUGKTGPSA-N. The full InChI is InChI=1S/C30H34N2O6S.C28H31N3O7S.C27H29N3O8S2.C27H29N3O7S.C24H19N3O5S.C23H21N3O6S/c1-19-16-23(37-15-14-30(3,4)34)17-20(2)29(19)26-7-5-6-25-24(26)12-13-27(25)38-22-10-8-21(9-11-22)32-18-28(33)31-39(32,35)36;1-18-23(13-14-27(29-18)36-16-15-28(2,3)33)38-24-6-4-5-21-22(24)11-12-25(21)37-20-9-7-19(8-10-20)31-17-26(32)30-39(31,34)35;1-18-23(13-14-27(28-18)36-15-4-16-39(2,32)33)38-24-6-3-5-21-22(24)11-12-25(21)37-20-9-7-19(8-10-20)30-17-26(31)29-40(30,34)35;1-27(2,32)14-15-35-26-13-10-20(16-28-26)37-23-5-3-4-21-22(23)11-12-24(21)36-19-8-6-18(7-9-19)30-17-25(31)29-38(30,33)34;25-14-16-4-8-18(9-5-16)31-22-3-1-2-20-21(22)12-13-23(20)32-19-10-6-17(7-11-19)27-15-24(28)26-33(27,29)30;1-30-23-12-9-17(13-24-23)32-20-4-2-3-18-19(20)10-11-21(18)31-16-7-5-15(6-8-16)26-14-22(27)25-33(26,28)29/h5-11,16-17,27,34H,12-15,18H2,1-4H3,(H,31,33);4-10,13-14,25,33H,11-12,15-17H2,1-3H3,(H,30,32);3,5-10,13-14,25H,4,11-12,15-17H2,1-2H3,(H,29,31);3-10,13,16,24,32H,11-12,14-15,17H2,1-2H3,(H,29,31);1-11,23H,12-13,15H2,(H,26,28);2-9,12-13,21H,10-11,14H2,1H3,(H,25,27)/t27-;2*25-;24-;23-;21-/m111111/s1.
What are the key properties of 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile?
5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile has a molecular weight of 3160.60 g/mol, XLogP of 22.36, 47 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[4-[[(1R)-4-[[2-methyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;4-[[(1R)-1-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenoxy]-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile is sourced from PubChem (CID 157355404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).