N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide

C23H24FN3O4 — CID 86881184

IUPACN'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide
SMILESCc1c(C(C)NC(=O)C(=O)Nc2cccc(NC(=O)C(C)C)c2)oc2ccc(F)cc12
InChIInChI=1S/C23H24FN3O4/c1-12(2)21(28)26-16-6-5-7-17(11-16)27-23(30)22(29)25-14(4)20-13(3)18-10-15(24)8-9-19(18)31-20/h5-12,14H,1-4H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyLICSMSGJCPZENX-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.29
Rot. Bonds5

About N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide

N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide (PubChem CID 86881184) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide.

Molecular Properties

Compound NameN'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide
PubChem CID86881184
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC NameN'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide
SMILESCc1c(C(C)NC(=O)C(=O)Nc2cccc(NC(=O)C(C)C)c2)oc2ccc(F)cc12
InChIInChI=1S/C23H24FN3O4/c1-12(2)21(28)26-16-6-5-7-17(11-16)27-23(30)22(29)25-14(4)20-13(3)18-10-15(24)8-9-19(18)31-20/h5-12,14H,1-4H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyLICSMSGJCPZENX-UHFFFAOYSA-N
XLogP4.29
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylaminomethyl)phenyl]-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide
CID 86881180
N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide
CID 86881173
N-(4-ethoxy-2-methylphenyl)-N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]oxamide
CID 86881162
1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166531837
N-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]azetidine-1-carboxamide
CID 95333207
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111537749
3-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]-N-methylbenzamide
CID 167238741
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 166532876
3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]propanamide
CID 95325813
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(2-methylphenyl)ethanol
CID 105078061
2-methyl-N-[3-(2-methylprop-2-enoylamino)phenyl]propanamide
CID 102248474
N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438593

Frequently Asked Questions

What is the IUPAC name of N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide?
The IUPAC name of N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide (CID 86881184) is N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide.
What is the SMILES notation for N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide?
The canonical SMILES for N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide is Cc1c(C(C)NC(=O)C(=O)Nc2cccc(NC(=O)C(C)C)c2)oc2ccc(F)cc12.
What is the InChIKey of N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide?
The InChIKey is LICSMSGJCPZENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-12(2)21(28)26-16-6-5-7-17(11-16)27-23(30)22(29)25-14(4)20-13(3)18-10-15(24)8-9-19(18)31-20/h5-12,14H,1-4H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide?
N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide has a molecular weight of 425.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide is sourced from PubChem (CID 86881184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).