2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide

C26H36N2O4S — CID 3440035

IUPAC2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)CCC)cc2)cc1
InChIInChI=1S/C26H36N2O4S/c1-5-7-19(3)27-25(29)17-31-21-9-13-23(14-10-21)33-24-15-11-22(12-16-24)32-18-26(30)28-20(4)8-6-2/h9-16,19-20H,5-8,17-18H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyKWHKYHFQYLFXIC-UHFFFAOYSA-N
MW472.65 g/mol
LogP5.20
Rot. Bonds14

About 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide

2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide (PubChem CID 3440035) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide
PubChem CID3440035
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Name2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)CCC)cc2)cc1
InChIInChI=1S/C26H36N2O4S/c1-5-7-19(3)27-25(29)17-31-21-9-13-23(14-10-21)33-24-15-11-22(12-16-24)32-18-26(30)28-20(4)8-6-2/h9-16,19-20H,5-8,17-18H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyKWHKYHFQYLFXIC-UHFFFAOYSA-N
XLogP5.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide?
The IUPAC name of 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide (CID 3440035) is 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide is CCCC(C)NC(=O)COc1ccc(Sc2ccc(OCC(=O)NC(C)CCC)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide?
The InChIKey is KWHKYHFQYLFXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-5-7-19(3)27-25(29)17-31-21-9-13-23(14-10-21)33-24-15-11-22(12-16-24)32-18-26(30)28-20(4)8-6-2/h9-16,19-20H,5-8,17-18H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide?
2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide has a molecular weight of 472.65 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfanylphenoxy]-N-pentan-2-ylacetamide is sourced from PubChem (CID 3440035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).