2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide

C24H28FNO4S — CID 11259366

IUPAC2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(CC1(c2ccc(Oc3ccc(F)cc3)cc2)CCCCS1)NOC1CCCCO1
InChIInChI=1S/C24H28FNO4S/c25-19-8-12-21(13-9-19)29-20-10-6-18(7-11-20)24(14-2-4-16-31-24)17-22(27)26-30-23-5-1-3-15-28-23/h6-13,23H,1-5,14-17H2,(H,26,27)
InChIKeySWLWXBBZVRQPOF-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.69
Rot. Bonds7

About 2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide

2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 11259366) has the molecular formula C24H28FNO4S and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID11259366
Molecular FormulaC24H28FNO4S
Molecular Weight445.56 g/mol
Exact Mass445.17
IUPAC Name2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(CC1(c2ccc(Oc3ccc(F)cc3)cc2)CCCCS1)NOC1CCCCO1
InChIInChI=1S/C24H28FNO4S/c25-19-8-12-21(13-9-19)29-20-10-6-18(7-11-20)24(14-2-4-16-31-24)17-22(27)26-30-23-5-1-3-15-28-23/h6-13,23H,1-5,14-17H2,(H,26,27)
InChIKeySWLWXBBZVRQPOF-UHFFFAOYSA-N
XLogP5.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (CID 11259366) is 2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is O=C(CC1(c2ccc(Oc3ccc(F)cc3)cc2)CCCCS1)NOC1CCCCO1.
What is the InChIKey of 2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is SWLWXBBZVRQPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4S/c25-19-8-12-21(13-9-19)29-20-10-6-18(7-11-20)24(14-2-4-16-31-24)17-22(27)26-30-23-5-1-3-15-28-23/h6-13,23H,1-5,14-17H2,(H,26,27).
What are the key properties of 2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 445.56 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenoxy)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 11259366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).