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

C22H24ClFN2O2S — CID 45264926

IUPAC6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one;hydrochloride
SMILESCl.O=C1c2sccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H23FN2O2S.ClH/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;1H
InChIKeyVCVKDKPZVLKZPY-UHFFFAOYSA-N
MW434.96 g/mol
LogP5.47
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;hydrochloride

6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one;hydrochloride (PubChem CID 45264926) has the molecular formula C22H24ClFN2O2S and a molecular weight of 434.96 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;hydrochloride.

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;hydrochloride
PubChem CID45264926
Molecular FormulaC22H24ClFN2O2S
Molecular Weight434.96 g/mol
Exact Mass434.12
IUPAC Name6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one;hydrochloride
SMILESCl.O=C1c2sccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H23FN2O2S.ClH/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;1H
InChIKeyVCVKDKPZVLKZPY-UHFFFAOYSA-N
XLogP5.47
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.96
LogP ≤ 55.47
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;hydrochloride?
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;hydrochloride (CID 45264926) is 6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is VCVKDKPZVLKZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S.ClH/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;1H.
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;hydrochloride?
6-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one;hydrochloride has a molecular weight of 434.96 g/mol, XLogP of 5.47, 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;hydrochloride is sourced from PubChem (CID 45264926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).