7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one

C20H21NO2S — CID 11739291

IUPAC7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(-c2cccs2)o1
InChIInChI=1S/C20H21NO2S/c22-17(20-21-15-18(23-20)19-13-8-14-24-19)12-7-2-1-4-9-16-10-5-3-6-11-16/h3,5-6,8,10-11,13-15H,1-2,4,7,9,12H2
InChIKeyCFBRVIBLBRUALR-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.78
Rot. Bonds9

About 7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one

7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 11739291) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID11739291
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(-c2cccs2)o1
InChIInChI=1S/C20H21NO2S/c22-17(20-21-15-18(23-20)19-13-8-14-24-19)12-7-2-1-4-9-16-10-5-3-6-11-16/h3,5-6,8,10-11,13-15H,1-2,4,7,9,12H2
InChIKeyCFBRVIBLBRUALR-UHFFFAOYSA-N
XLogP5.78
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 11739291) is 7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one is O=C(CCCCCCc1ccccc1)c1ncc(-c2cccs2)o1.
What is the InChIKey of 7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is CFBRVIBLBRUALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c22-17(20-21-15-18(23-20)19-13-8-14-24-19)12-7-2-1-4-9-16-10-5-3-6-11-16/h3,5-6,8,10-11,13-15H,1-2,4,7,9,12H2.
What are the key properties of 7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one?
7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 339.46 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(5-thiophen-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 11739291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).