5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one

C21H21FN2O2S — CID 10072800

IUPAC5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one
SMILESO=C1c2ccsc2CC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C21H21FN2O2S/c22-15-1-2-16-18(12-15)26-23-20(16)13-3-7-24(8-4-13)9-5-14-11-19-17(21(14)25)6-10-27-19/h1-2,6,10,12-14H,3-5,7-9,11H2
InChIKeyGLTGLCASRVOFGP-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.65
Rot. Bonds4

About 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one

5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one (PubChem CID 10072800) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one.

Molecular Properties

Compound Name5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one
PubChem CID10072800
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one
SMILESO=C1c2ccsc2CC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C21H21FN2O2S/c22-15-1-2-16-18(12-15)26-23-20(16)13-3-7-24(8-4-13)9-5-14-11-19-17(21(14)25)6-10-27-19/h1-2,6,10,12-14H,3-5,7-9,11H2
InChIKeyGLTGLCASRVOFGP-UHFFFAOYSA-N
XLogP4.65
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one?
The IUPAC name of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one (CID 10072800) is 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one.
What is the SMILES notation for 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one?
The canonical SMILES for 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one is O=C1c2ccsc2CC1CCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one?
The InChIKey is GLTGLCASRVOFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c22-15-1-2-16-18(12-15)26-23-20(16)13-3-7-24(8-4-13)9-5-14-11-19-17(21(14)25)6-10-27-19/h1-2,6,10,12-14H,3-5,7-9,11H2.
What are the key properties of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one?
5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one has a molecular weight of 384.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one is sourced from PubChem (CID 10072800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).