(3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide

C24H24FN3O4S — CID 139509688

IUPAC(3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide
SMILESCOc1cnc(N2CCC(COc3ccc(-c4ccc5c(c4)OC[S@]5=O)cc3F)CC2)nc1
InChIInChI=1S/C24H24FN3O4S/c1-30-19-12-26-24(27-13-19)28-8-6-16(7-9-28)14-31-21-4-2-17(10-20(21)25)18-3-5-23-22(11-18)32-15-33(23)29/h2-5,10-13,16H,6-9,14-15H2,1H3/t33-/m1/s1
InChIKeyRLTOGNSXMRFKPY-MGBGTMOVSA-N
MW469.54 g/mol
LogP4.04
Rot. Bonds6

About (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide

(3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide (PubChem CID 139509688) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide.

Molecular Properties

Compound Name(3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide
PubChem CID139509688
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name(3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide
SMILESCOc1cnc(N2CCC(COc3ccc(-c4ccc5c(c4)OC[S@]5=O)cc3F)CC2)nc1
InChIInChI=1S/C24H24FN3O4S/c1-30-19-12-26-24(27-13-19)28-8-6-16(7-9-28)14-31-21-4-2-17(10-20(21)25)18-3-5-23-22(11-18)32-15-33(23)29/h2-5,10-13,16H,6-9,14-15H2,1H3/t33-/m1/s1
InChIKeyRLTOGNSXMRFKPY-MGBGTMOVSA-N
XLogP4.04
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509630
(3R)-6-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509700
(3R)-6-[4-[[(3S)-1-(4-ethylpyrimidin-2-yl)pyrrolidin-3-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509602
6-[3-fluoro-4-(pyrrolidin-3-ylmethoxy)phenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509634
6-(3-fluoro-4-methoxyphenyl)-1,3λ4-benzoxathiole 3-oxide
CID 142599746
5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine
CID 135370437
5-ethyl-2-[3-[[2-fluoro-4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]azetidin-1-yl]pyrimidine
CID 142712728
2-[4-[[2,6-difluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 91114165
4-[4-[3-fluoro-4-[[1-(5-propylpyrimidin-2-yl)azetidin-3-yl]methoxy]phenyl]phenyl]sulfonylmorpholine
CID 142712803
4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde
CID 142418722
2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44609177
2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid
CID 154699254

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide?
The IUPAC name of (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide (CID 139509688) is (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide.
What is the SMILES notation for (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide?
The canonical SMILES for (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide is COc1cnc(N2CCC(COc3ccc(-c4ccc5c(c4)OC[S@]5=O)cc3F)CC2)nc1.
What is the InChIKey of (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide?
The InChIKey is RLTOGNSXMRFKPY-MGBGTMOVSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-30-19-12-26-24(27-13-19)28-8-6-16(7-9-28)14-31-21-4-2-17(10-20(21)25)18-3-5-23-22(11-18)32-15-33(23)29/h2-5,10-13,16H,6-9,14-15H2,1H3/t33-/m1/s1.
What are the key properties of (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide?
(3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide has a molecular weight of 469.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[3-fluoro-4-[[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-1,3λ4-benzoxathiole 3-oxide is sourced from PubChem (CID 139509688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).