8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one

C22H25NO4S — CID 20510356

IUPAC8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(OCc3ccc(-c4cccs4)cc3)(O1)C2N1CCOCC1
InChIInChI=1S/C22H25NO4S/c24-20-14-18-7-8-22(27-20,21(18)23-9-11-25-12-10-23)26-15-16-3-5-17(6-4-16)19-2-1-13-28-19/h1-6,13,18,21H,7-12,14-15H2
InChIKeyKVYZXGIAHNFCFX-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.69
Rot. Bonds5

About 8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one

8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 20510356) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID20510356
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(OCc3ccc(-c4cccs4)cc3)(O1)C2N1CCOCC1
InChIInChI=1S/C22H25NO4S/c24-20-14-18-7-8-22(27-20,21(18)23-9-11-25-12-10-23)26-15-16-3-5-17(6-4-16)19-2-1-13-28-19/h1-6,13,18,21H,7-12,14-15H2
InChIKeyKVYZXGIAHNFCFX-UHFFFAOYSA-N
XLogP3.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one (CID 20510356) is 8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(OCc3ccc(-c4cccs4)cc3)(O1)C2N1CCOCC1.
What is the InChIKey of 8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is KVYZXGIAHNFCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c24-20-14-18-7-8-22(27-20,21(18)23-9-11-25-12-10-23)26-15-16-3-5-17(6-4-16)19-2-1-13-28-19/h1-6,13,18,21H,7-12,14-15H2.
What are the key properties of 8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one?
8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 399.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-morpholin-4-yl-1-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 20510356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).