6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one

C22H23FN2O2S — CID 11795165

IUPAC6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESO=C1c2sccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H23FN2O2S/c23-17-3-4-18-19(13-17)27-24-20(18)14-5-9-25(10-6-14)11-7-15-1-2-16-8-12-28-22(16)21(15)26/h3-4,8,12-15H,1-2,5-7,9-11H2
InChIKeyXHPINUDVJRMCQH-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.04
Rot. Bonds4

About 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one

6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one (PubChem CID 11795165) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one.

Molecular Properties

Compound Name6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one
PubChem CID11795165
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESO=C1c2sccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H23FN2O2S/c23-17-3-4-18-19(13-17)27-24-20(18)14-5-9-25(10-6-14)11-7-15-1-2-16-8-12-28-22(16)21(15)26/h3-4,8,12-15H,1-2,5-7,9-11H2
InChIKeyXHPINUDVJRMCQH-UHFFFAOYSA-N
XLogP5.04
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one?
The IUPAC name of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one (CID 11795165) is 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one.
What is the SMILES notation for 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one?
The canonical SMILES for 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one is O=C1c2sccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one?
The InChIKey is XHPINUDVJRMCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c23-17-3-4-18-19(13-17)27-24-20(18)14-5-9-25(10-6-14)11-7-15-1-2-16-8-12-28-22(16)21(15)26/h3-4,8,12-15H,1-2,5-7,9-11H2.
What are the key properties of 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one?
6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one has a molecular weight of 398.50 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one is sourced from PubChem (CID 11795165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).