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

C22H24ClFN2O2S — CID 45261121

IUPAC5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H23FN2O2S.ClH/c23-16-2-3-17-19(13-16)27-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-20-18(22(15)26)8-12-28-20;/h2-3,8,12-15H,1,4-7,9-11H2;1H
InChIKeyAJXGNDVBZXEHDA-UHFFFAOYSA-N
MW434.96 g/mol
LogP5.47
Rot. Bonds4

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

5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 45261121) has the molecular formula C22H24ClFN2O2S and a molecular weight of 434.96 g/mol. Its IUPAC name is 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
PubChem CID45261121
Molecular FormulaC22H24ClFN2O2S
Molecular Weight434.96 g/mol
Exact Mass434.12
IUPAC Name5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H23FN2O2S.ClH/c23-16-2-3-17-19(13-16)27-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-20-18(22(15)26)8-12-28-20;/h2-3,8,12-15H,1,4-7,9-11H2;1H
InChIKeyAJXGNDVBZXEHDA-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 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 45261121) is 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is Cl.O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The InChIKey is AJXGNDVBZXEHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S.ClH/c23-16-2-3-17-19(13-16)27-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-20-18(22(15)26)8-12-28-20;/h2-3,8,12-15H,1,4-7,9-11H2;1H.
What are the key properties of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-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 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 45261121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).