3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C14H15FN2O2S — CID 155522338

IUPAC3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCSc1nc2cc(F)ccc2o1)N1CCCC1
InChIInChI=1S/C14H15FN2O2S/c15-10-3-4-12-11(9-10)16-14(19-12)20-8-5-13(18)17-6-1-2-7-17/h3-4,9H,1-2,5-8H2
InChIKeySNKQJYQKOIQBBT-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.07
Rot. Bonds4

About 3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 155522338) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID155522338
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCSc1nc2cc(F)ccc2o1)N1CCCC1
InChIInChI=1S/C14H15FN2O2S/c15-10-3-4-12-11(9-10)16-14(19-12)20-8-5-13(18)17-6-1-2-7-17/h3-4,9H,1-2,5-8H2
InChIKeySNKQJYQKOIQBBT-UHFFFAOYSA-N
XLogP3.07
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 155522338) is 3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCSc1nc2cc(F)ccc2o1)N1CCCC1.
What is the InChIKey of 3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SNKQJYQKOIQBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c15-10-3-4-12-11(9-10)16-14(19-12)20-8-5-13(18)17-6-1-2-7-17/h3-4,9H,1-2,5-8H2.
What are the key properties of 3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 294.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,3-benzoxazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 155522338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).