4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine

C22H28N2O3S — CID 11668476

IUPAC4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine
SMILESCOc1ccc(O[C@@H]2CN(c3ccc(OC)cc3)[C@@H]2CN2CCSCC2)cc1
InChIInChI=1S/C22H28N2O3S/c1-25-18-5-3-17(4-6-18)24-16-22(21(24)15-23-11-13-28-14-12-23)27-20-9-7-19(26-2)8-10-20/h3-10,21-22H,11-16H2,1-2H3/t21-,22-/m1/s1
InChIKeyDWVLPQQPVNEELP-FGZHOGPDSA-N
MW400.54 g/mol
LogP3.39
Rot. Bonds7

About 4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine

4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine (PubChem CID 11668476) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine
PubChem CID11668476
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine
SMILESCOc1ccc(O[C@@H]2CN(c3ccc(OC)cc3)[C@@H]2CN2CCSCC2)cc1
InChIInChI=1S/C22H28N2O3S/c1-25-18-5-3-17(4-6-18)24-16-22(21(24)15-23-11-13-28-14-12-23)27-20-9-7-19(26-2)8-10-20/h3-10,21-22H,11-16H2,1-2H3/t21-,22-/m1/s1
InChIKeyDWVLPQQPVNEELP-FGZHOGPDSA-N
XLogP3.39
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine (CID 11668476) is 4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine is COc1ccc(O[C@@H]2CN(c3ccc(OC)cc3)[C@@H]2CN2CCSCC2)cc1.
What is the InChIKey of 4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine?
The InChIKey is DWVLPQQPVNEELP-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-25-18-5-3-17(4-6-18)24-16-22(21(24)15-23-11-13-28-14-12-23)27-20-9-7-19(26-2)8-10-20/h3-10,21-22H,11-16H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of 4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine?
4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine has a molecular weight of 400.54 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methyl]thiomorpholine is sourced from PubChem (CID 11668476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).