sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide

C56H60Br3F3N19NaO19 — CID 160523307

IUPACsodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide
SMILESC1COCCN1.COC(=O)C(=O)CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.O=C(CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(=O)N1CCOCC1.O=C(NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)C(=O)N1CCOCC1.[Na+].[OH-]
InChIInChI=1S/C19H18BrFN6O6.C17H19BrFN7O5.C16H13BrFN5O6.C4H9NO.Na.H2O/c20-12-10-11(3-4-13(12)21)27-17(25-32-19(27)30)15-16(24-33-23-15)22-5-1-2-14(28)18(29)26-6-8-31-9-7-26;18-11-9-10(1-2-12(11)19)22-15(23-29)13-14(25-31-24-13)20-3-4-21-16(27)17(28)26-5-7-30-8-6-26;1-27-15(25)11(24)3-2-6-19-13-12(20-29-21-13)14-22-28-16(26)23(14)8-4-5-10(18)9(17)7-8;1-3-6-4-2-5-1;;/h3-4,10H,1-2,5-9H2,(H,22,24);1-2,9,29H,3-8H2,(H,20,25)(H,21,27)(H,22,23);4-5,7H,2-3,6H2,1H3,(H,19,21);5H,1-4H2;;1H2/q;;;;+1;/p-1
InChIKeyQUOLTLFOEOQWOC-UHFFFAOYSA-M
MW1622.91 g/mol
LogP-0.04
Rot. Bonds22

About sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide

sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide (PubChem CID 160523307) has the molecular formula C56H60Br3F3N19NaO19 and a molecular weight of 1622.91 g/mol. Its IUPAC name is sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide.

Molecular Properties

Compound Namesodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide
PubChem CID160523307
Molecular FormulaC56H60Br3F3N19NaO19
Molecular Weight1622.91 g/mol
Exact Mass1619.17
IUPAC Namesodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide
SMILESC1COCCN1.COC(=O)C(=O)CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.O=C(CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(=O)N1CCOCC1.O=C(NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)C(=O)N1CCOCC1.[Na+].[OH-]
InChIInChI=1S/C19H18BrFN6O6.C17H19BrFN7O5.C16H13BrFN5O6.C4H9NO.Na.H2O/c20-12-10-11(3-4-13(12)21)27-17(25-32-19(27)30)15-16(24-33-23-15)22-5-1-2-14(28)18(29)26-6-8-31-9-7-26;18-11-9-10(1-2-12(11)19)22-15(23-29)13-14(25-31-24-13)20-3-4-21-16(27)17(28)26-5-7-30-8-6-26;1-27-15(25)11(24)3-2-6-19-13-12(20-29-21-13)14-22-28-16(26)23(14)8-4-5-10(18)9(17)7-8;1-3-6-4-2-5-1;;/h3-4,10H,1-2,5-9H2,(H,22,24);1-2,9,29H,3-8H2,(H,20,25)(H,21,27)(H,22,23);4-5,7H,2-3,6H2,1H3,(H,19,21);5H,1-4H2;;1H2/q;;;;+1;/p-1
InChIKeyQUOLTLFOEOQWOC-UHFFFAOYSA-M
XLogP-0.04
TPSA493.41 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds22
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.91
LogP ≤ 5-0.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide?
The IUPAC name of sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide (CID 160523307) is sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide.
What is the SMILES notation for sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide?
The canonical SMILES for sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide is C1COCCN1.COC(=O)C(=O)CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.O=C(CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)C(=O)N1CCOCC1.O=C(NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)C(=O)N1CCOCC1.[Na+].[OH-].
What is the InChIKey of sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide?
The InChIKey is QUOLTLFOEOQWOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18BrFN6O6.C17H19BrFN7O5.C16H13BrFN5O6.C4H9NO.Na.H2O/c20-12-10-11(3-4-13(12)21)27-17(25-32-19(27)30)15-16(24-33-23-15)22-5-1-2-14(28)18(29)26-6-8-31-9-7-26;18-11-9-10(1-2-12(11)19)22-15(23-29)13-14(25-31-24-13)20-3-4-21-16(27)17(28)26-5-7-30-8-6-26;1-27-15(25)11(24)3-2-6-19-13-12(20-29-21-13)14-22-28-16(26)23(14)8-4-5-10(18)9(17)7-8;1-3-6-4-2-5-1;;/h3-4,10H,1-2,5-9H2,(H,22,24);1-2,9,29H,3-8H2,(H,20,25)(H,21,27)(H,22,23);4-5,7H,2-3,6H2,1H3,(H,19,21);5H,1-4H2;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide?
sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide has a molecular weight of 1622.91 g/mol, XLogP of -0.04, 22 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-2-morpholin-4-yl-2-oxoacetamide;5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-1-morpholin-4-ylpentane-1,2-dione;methyl 5-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-2-oxopentanoate;morpholine;hydroxide is sourced from PubChem (CID 160523307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).