2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline

C16H15FN2O3S — CID 71985209

IUPAC2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline
SMILESCOc1cc(F)c(NCc2ncc(-c3cccs3)o2)cc1OC
InChIInChI=1S/C16H15FN2O3S/c1-20-12-6-10(17)11(7-13(12)21-2)18-9-16-19-8-14(22-16)15-4-3-5-23-15/h3-8,18H,9H2,1-2H3
InChIKeySXUHHRSYVXGPTA-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.17
Rot. Bonds6

About 2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline

2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline (PubChem CID 71985209) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline
PubChem CID71985209
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline
SMILESCOc1cc(F)c(NCc2ncc(-c3cccs3)o2)cc1OC
InChIInChI=1S/C16H15FN2O3S/c1-20-12-6-10(17)11(7-13(12)21-2)18-9-16-19-8-14(22-16)15-4-3-5-23-15/h3-8,18H,9H2,1-2H3
InChIKeySXUHHRSYVXGPTA-UHFFFAOYSA-N
XLogP4.17
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline?
The IUPAC name of 2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline (CID 71985209) is 2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline?
The canonical SMILES for 2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline is COc1cc(F)c(NCc2ncc(-c3cccs3)o2)cc1OC.
What is the InChIKey of 2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline?
The InChIKey is SXUHHRSYVXGPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-20-12-6-10(17)11(7-13(12)21-2)18-9-16-19-8-14(22-16)15-4-3-5-23-15/h3-8,18H,9H2,1-2H3.
What are the key properties of 2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline?
2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline has a molecular weight of 334.37 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,5-dimethoxy-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline is sourced from PubChem (CID 71985209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).