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

C24H28FNO3S — CID 57098971

IUPAC2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)CCCCS1)NOC1CCCCO1
InChIInChI=1S/C24H28FNO3S/c25-21-12-8-19(9-13-21)18-6-10-20(11-7-18)24(14-2-4-16-30-24)17-22(27)26-29-23-5-1-3-15-28-23/h6-13,23H,1-5,14-17H2,(H,26,27)
InChIKeyUIEVZMIIMKRGHD-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.57
Rot. Bonds6

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

2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 57098971) has the molecular formula C24H28FNO3S and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID57098971
Molecular FormulaC24H28FNO3S
Molecular Weight429.56 g/mol
Exact Mass429.18
IUPAC Name2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)CCCCS1)NOC1CCCCO1
InChIInChI=1S/C24H28FNO3S/c25-21-12-8-19(9-13-21)18-6-10-20(11-7-18)24(14-2-4-16-30-24)17-22(27)26-29-23-5-1-3-15-28-23/h6-13,23H,1-5,14-17H2,(H,26,27)
InChIKeyUIEVZMIIMKRGHD-UHFFFAOYSA-N
XLogP5.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide (CID 57098971) is 2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is O=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)CCCCS1)NOC1CCCCO1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is UIEVZMIIMKRGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3S/c25-21-12-8-19(9-13-21)18-6-10-20(11-7-18)24(14-2-4-16-30-24)17-22(27)26-29-23-5-1-3-15-28-23/h6-13,23H,1-5,14-17H2,(H,26,27).
What are the key properties of 2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide?
2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 429.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)phenyl]thian-2-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 57098971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).