2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone

C20H21NO3S — CID 71881156

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
SMILESO=C(C1CSc2ccccc2O1)N1CCC(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H21NO3S/c22-16-7-5-14(6-8-16)15-9-11-21(12-10-15)20(23)18-13-25-19-4-2-1-3-17(19)24-18/h1-8,15,18,22H,9-13H2
InChIKeyYULXIQYNWLTCKV-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.65
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone

2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone (PubChem CID 71881156) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
PubChem CID71881156
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
SMILESO=C(C1CSc2ccccc2O1)N1CCC(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H21NO3S/c22-16-7-5-14(6-8-16)15-9-11-21(12-10-15)20(23)18-13-25-19-4-2-1-3-17(19)24-18/h1-8,15,18,22H,9-13H2
InChIKeyYULXIQYNWLTCKV-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 95325817
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95351683
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768616
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 154849569
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877119
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95329353
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 60719075
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-methylphenyl)methanone
CID 106600800
[4-(4-hydroxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 47142241
[4-(4-hydroxyphenyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 51327495
2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782705

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone (CID 71881156) is 2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone is O=C(C1CSc2ccccc2O1)N1CCC(c2ccc(O)cc2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone?
The InChIKey is YULXIQYNWLTCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c22-16-7-5-14(6-8-16)15-9-11-21(12-10-15)20(23)18-13-25-19-4-2-1-3-17(19)24-18/h1-8,15,18,22H,9-13H2.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone has a molecular weight of 355.46 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 71881156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).