3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C126H158Br3F3N30O30S+6 — CID 159393008

IUPAC3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC[C@@H](Nc1[nH]o[n+](=O)c1Nc1ccc(Br)c(C(=O)N(C)C)c1O)c1ccc(C)o1.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc4c(c3)OCO4)C(C)(C)C)[nH]o[n+]2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccco3)C(C)(C)C)[nH]o[n+]2=O)c1O.Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)(C)C)o1.Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)(C)C)s1.Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIInChI=1S/C23H27N5O6.C22H26F3N5O5.C21H26BrN5O5.C21H26BrN5O4S.C20H25N5O5.C19H22BrN5O5/c1-23(2,3)19(13-9-10-16-17(11-13)33-12-32-16)25-20-21(28(31)34-26-20)24-15-8-6-7-14(18(15)29)22(30)27(4)5;1-11-7-10-14(34-11)17(21(2,3)4)27-18-19(30(33)35-28-18)26-13-9-8-12(22(23,24)25)15(16(13)31)20(32)29(5)6;1-11-7-10-14(31-11)17(21(2,3)4)24-18-19(27(30)32-25-18)23-13-9-8-12(22)15(16(13)28)20(29)26(5)6;1-11-7-10-14(32-11)17(21(2,3)4)24-18-19(27(30)31-25-18)23-13-9-8-12(22)15(16(13)28)20(29)26(5)6;1-20(2,3)16(14-10-7-11-29-14)22-17-18(25(28)30-23-17)21-13-9-6-8-12(15(13)26)19(27)24(4)5;1-5-12(14-9-6-10(2)29-14)21-17-18(25(28)30-23-17)22-13-8-7-11(20)15(16(13)26)19(27)24(3)4/h6-11,19,24H,12H2,1-5H3,(H2-,25,26,29,30,31);7-10,17,26H,1-6H3,(H2-,27,28,31,32,33);2*7-10,17,23H,1-6H3,(H2-,24,25,28,29,30);6-11,16,21H,1-5H3,(H2-,22,23,26,27,28);6-9,12,22H,5H2,1-4H3,(H2-,21,23,26,27,28)/p+6/t19-;3*17-;16-;12-/m000001/s1
InChIKeyGEFVCBZBPQAXDS-ZUHSRDKQSA-T
MW2901.60 g/mol
LogP25.30
Rot. Bonds37

About 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 159393008) has the molecular formula C126H158Br3F3N30O30S+6 and a molecular weight of 2901.60 g/mol. Its IUPAC name is 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID159393008
Molecular FormulaC126H158Br3F3N30O30S+6
Molecular Weight2901.60 g/mol
Exact Mass2896.90
IUPAC Name3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC[C@@H](Nc1[nH]o[n+](=O)c1Nc1ccc(Br)c(C(=O)N(C)C)c1O)c1ccc(C)o1.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc4c(c3)OCO4)C(C)(C)C)[nH]o[n+]2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccco3)C(C)(C)C)[nH]o[n+]2=O)c1O.Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)(C)C)o1.Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)(C)C)s1.Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIInChI=1S/C23H27N5O6.C22H26F3N5O5.C21H26BrN5O5.C21H26BrN5O4S.C20H25N5O5.C19H22BrN5O5/c1-23(2,3)19(13-9-10-16-17(11-13)33-12-32-16)25-20-21(28(31)34-26-20)24-15-8-6-7-14(18(15)29)22(30)27(4)5;1-11-7-10-14(34-11)17(21(2,3)4)27-18-19(30(33)35-28-18)26-13-9-8-12(22(23,24)25)15(16(13)31)20(32)29(5)6;1-11-7-10-14(31-11)17(21(2,3)4)24-18-19(27(30)32-25-18)23-13-9-8-12(22)15(16(13)28)20(29)26(5)6;1-11-7-10-14(32-11)17(21(2,3)4)24-18-19(27(30)31-25-18)23-13-9-8-12(22)15(16(13)28)20(29)26(5)6;1-20(2,3)16(14-10-7-11-29-14)22-17-18(25(28)30-23-17)21-13-9-6-8-12(15(13)26)19(27)24(4)5;1-5-12(14-9-6-10(2)29-14)21-17-18(25(28)30-23-17)22-13-8-7-11(20)15(16(13)26)19(27)24(3)4/h6-11,19,24H,12H2,1-5H3,(H2-,25,26,29,30,31);7-10,17,26H,1-6H3,(H2-,27,28,31,32,33);2*7-10,17,23H,1-6H3,(H2-,24,25,28,29,30);6-11,16,21H,1-5H3,(H2-,22,23,26,27,28);6-9,12,22H,5H2,1-4H3,(H2-,21,23,26,27,28)/p+6/t19-;3*17-;16-;12-/m000001/s1
InChIKeyGEFVCBZBPQAXDS-ZUHSRDKQSA-T
XLogP25.30
TPSA770.02 Ų
H-Bond Donors24
H-Bond Acceptors43
Rotatable Bonds37
Heavy Atoms193
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002901.60
LogP ≤ 525.30
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 159393008) is 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC[C@@H](Nc1[nH]o[n+](=O)c1Nc1ccc(Br)c(C(=O)N(C)C)c1O)c1ccc(C)o1.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc4c(c3)OCO4)C(C)(C)C)[nH]o[n+]2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccco3)C(C)(C)C)[nH]o[n+]2=O)c1O.Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)(C)C)o1.Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2ccc(Br)c(C(=O)N(C)C)c2O)C(C)(C)C)s1.Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)C(C)(C)C)o1.
What is the InChIKey of 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is GEFVCBZBPQAXDS-ZUHSRDKQSA-T. The full InChI is InChI=1S/C23H27N5O6.C22H26F3N5O5.C21H26BrN5O5.C21H26BrN5O4S.C20H25N5O5.C19H22BrN5O5/c1-23(2,3)19(13-9-10-16-17(11-13)33-12-32-16)25-20-21(28(31)34-26-20)24-15-8-6-7-14(18(15)29)22(30)27(4)5;1-11-7-10-14(34-11)17(21(2,3)4)27-18-19(30(33)35-28-18)26-13-9-8-12(22(23,24)25)15(16(13)31)20(32)29(5)6;1-11-7-10-14(31-11)17(21(2,3)4)24-18-19(27(30)32-25-18)23-13-9-8-12(22)15(16(13)28)20(29)26(5)6;1-11-7-10-14(32-11)17(21(2,3)4)24-18-19(27(30)31-25-18)23-13-9-8-12(22)15(16(13)28)20(29)26(5)6;1-20(2,3)16(14-10-7-11-29-14)22-17-18(25(28)30-23-17)21-13-9-6-8-12(15(13)26)19(27)24(4)5;1-5-12(14-9-6-10(2)29-14)21-17-18(25(28)30-23-17)22-13-8-7-11(20)15(16(13)26)19(27)24(3)4/h6-11,19,24H,12H2,1-5H3,(H2-,25,26,29,30,31);7-10,17,26H,1-6H3,(H2-,27,28,31,32,33);2*7-10,17,23H,1-6H3,(H2-,24,25,28,29,30);6-11,16,21H,1-5H3,(H2-,22,23,26,27,28);6-9,12,22H,5H2,1-4H3,(H2-,21,23,26,27,28)/p+6/t19-;3*17-;16-;12-/m000001/s1.
What are the key properties of 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 2901.60 g/mol, XLogP of 25.30, 37 rotatable bonds, 24 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;6-bromo-2-hydroxy-N,N-dimethyl-3-[[3-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]benzamide;3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide;3-[[3-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 159393008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).