(3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide

C19H20FNO3S — CID 139509700

IUPAC(3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide
SMILESO=[S@]1COc2cc(-c3ccc(OCC4CCNCC4)c(F)c3)ccc21
InChIInChI=1S/C19H20FNO3S/c20-16-9-14(15-2-4-19-18(10-15)24-12-25(19)22)1-3-17(16)23-11-13-5-7-21-8-6-13/h1-4,9-10,13,21H,5-8,11-12H2/t25-/m0/s1
InChIKeyYVNOBPMPIWLENE-VWLOTQADSA-N
MW361.44 g/mol
LogP3.33
Rot. Bonds4

About (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide

(3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide (PubChem CID 139509700) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide.

Molecular Properties

Compound Name(3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide
PubChem CID139509700
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name(3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide
SMILESO=[S@]1COc2cc(-c3ccc(OCC4CCNCC4)c(F)c3)ccc21
InChIInChI=1S/C19H20FNO3S/c20-16-9-14(15-2-4-19-18(10-15)24-12-25(19)22)1-3-17(16)23-11-13-5-7-21-8-6-13/h1-4,9-10,13,21H,5-8,11-12H2/t25-/m0/s1
InChIKeyYVNOBPMPIWLENE-VWLOTQADSA-N
XLogP3.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509634
6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509630
(3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509688
6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide
CID 142599746
(3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509602
4-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]phenol;hydrochloride
CID 90026685
2-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]ethanamine
CID 170886569
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601
3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 62372817
4-[(4-ethoxy-3-fluorophenyl)methyl]piperidine
CID 82291965
3-[4-(cyclobutylmethoxy)-3-fluorophenyl]-1,2-oxazol-5-amine
CID 117410012
4-[(3,4-difluorophenoxy)methyl]piperidine
CID 17178047

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide?
The IUPAC name of (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide (CID 139509700) is (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide.
What is the SMILES notation for (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide?
The canonical SMILES for (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide is O=[S@]1COc2cc(-c3ccc(OCC4CCNCC4)c(F)c3)ccc21.
What is the InChIKey of (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide?
The InChIKey is YVNOBPMPIWLENE-VWLOTQADSA-N. The full InChI is InChI=1S/C19H20FNO3S/c20-16-9-14(15-2-4-19-18(10-15)24-12-25(19)22)1-3-17(16)23-11-13-5-7-21-8-6-13/h1-4,9-10,13,21H,5-8,11-12H2/t25-/m0/s1.
What are the key properties of (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide?
(3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide has a molecular weight of 361.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide is sourced from PubChem (CID 139509700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).