6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide

C25H26FN3O3S — CID 139509630

IUPAC6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
SMILESCCc1cnc(N2CCC(COc3ccc(-c4ccc5c(c4)OCS5=O)cc3F)CC2)nc1
InChIInChI=1S/C25H26FN3O3S/c1-2-17-13-27-25(28-14-17)29-9-7-18(8-10-29)15-31-22-5-3-19(11-21(22)26)20-4-6-24-23(12-20)32-16-33(24)30/h3-6,11-14,18H,2,7-10,15-16H2,1H3
InChIKeyGCGZKKOVJQNCCQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.60
Rot. Bonds6

About 6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide

6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide (PubChem CID 139509630) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide.

Molecular Properties

Compound Name6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
PubChem CID139509630
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
SMILESCCc1cnc(N2CCC(COc3ccc(-c4ccc5c(c4)OCS5=O)cc3F)CC2)nc1
InChIInChI=1S/C25H26FN3O3S/c1-2-17-13-27-25(28-14-17)29-9-7-18(8-10-29)15-31-22-5-3-19(11-21(22)26)20-4-6-24-23(12-20)32-16-33(24)30/h3-6,11-14,18H,2,7-10,15-16H2,1H3
InChIKeyGCGZKKOVJQNCCQ-UHFFFAOYSA-N
XLogP4.60
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide?
The IUPAC name of 6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide (CID 139509630) is 6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide.
What is the SMILES notation for 6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide?
The canonical SMILES for 6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide is CCc1cnc(N2CCC(COc3ccc(-c4ccc5c(c4)OCS5=O)cc3F)CC2)nc1.
What is the InChIKey of 6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide?
The InChIKey is GCGZKKOVJQNCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-2-17-13-27-25(28-14-17)29-9-7-18(8-10-29)15-31-22-5-3-19(11-21(22)26)20-4-6-24-23(12-20)32-16-33(24)30/h3-6,11-14,18H,2,7-10,15-16H2,1H3.
What are the key properties of 6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide?
6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide has a molecular weight of 467.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide is sourced from PubChem (CID 139509630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).