1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one

C25H37NO2S — CID 85429246

IUPAC1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1ncc(-c2ccsc2)o1
InChIInChI=1S/C25H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-26-20-24(28-25)22-18-19-29-21-22/h9-10,18-21H,2-8,11-17H2,1H3
InChIKeyXISCAYKFFZVAFV-UHFFFAOYSA-N
MW415.64 g/mol
LogP8.62
Rot. Bonds17

About 1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one

1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one (PubChem CID 85429246) has the molecular formula C25H37NO2S and a molecular weight of 415.64 g/mol. Its IUPAC name is 1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
PubChem CID85429246
Molecular FormulaC25H37NO2S
Molecular Weight415.64 g/mol
Exact Mass415.25
IUPAC Name1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1ncc(-c2ccsc2)o1
InChIInChI=1S/C25H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-26-20-24(28-25)22-18-19-29-21-22/h9-10,18-21H,2-8,11-17H2,1H3
InChIKeyXISCAYKFFZVAFV-UHFFFAOYSA-N
XLogP8.62
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.64
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[5-(furan-2-yl)-1,3-oxazol-2-yl]heptadec-8-en-1-one
CID 44589369
1-(5-pyridin-2-yl-1,3-oxazol-2-yl)nonan-1-one
CID 11426192
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
1-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 10943870
1-(4-pyridin-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one
CID 68547196
1-thiophen-2-yloctadec-9-en-1-one
CID 66809162
4-octadec-9-enoylbenzaldehyde
CID 173082747
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
(E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one
CID 68541486
1-(1H-imidazol-5-yl)octadec-9-en-1-one
CID 54081693
cadmium;bis((E)-octadec-9-enoic acid)
CID 156767873

Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The IUPAC name of 1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one (CID 85429246) is 1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for 1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for 1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one is CCCCCCCCC=CCCCCCCCC(=O)c1ncc(-c2ccsc2)o1.
What is the InChIKey of 1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The InChIKey is XISCAYKFFZVAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-26-20-24(28-25)22-18-19-29-21-22/h9-10,18-21H,2-8,11-17H2,1H3.
What are the key properties of 1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one?
1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one has a molecular weight of 415.64 g/mol, XLogP of 8.62, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-3-yl-1,3-oxazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 85429246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).