N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide

C17H33FN2O6S — CID 167242596

IUPACN-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide
SMILESCC(C)OCC(=O)NCCOCCOCCOCC(F)CNC(=O)C(C)S
InChIInChI=1S/C17H33FN2O6S/c1-13(2)26-12-16(21)19-4-5-23-6-7-24-8-9-25-11-15(18)10-20-17(22)14(3)27/h13-15,27H,4-12H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyJOKPSPZQXRONNO-UHFFFAOYSA-N
MW412.52 g/mol
LogP0.35
Rot. Bonds17

About N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide

N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide (PubChem CID 167242596) has the molecular formula C17H33FN2O6S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide
PubChem CID167242596
Molecular FormulaC17H33FN2O6S
Molecular Weight412.52 g/mol
Exact Mass412.20
IUPAC NameN-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide
SMILESCC(C)OCC(=O)NCCOCCOCCOCC(F)CNC(=O)C(C)S
InChIInChI=1S/C17H33FN2O6S/c1-13(2)26-12-16(21)19-4-5-23-6-7-24-8-9-25-11-15(18)10-20-17(22)14(3)27/h13-15,27H,4-12H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyJOKPSPZQXRONNO-UHFFFAOYSA-N
XLogP0.35
TPSA95.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
The IUPAC name of N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide (CID 167242596) is N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide is CC(C)OCC(=O)NCCOCCOCCOCC(F)CNC(=O)C(C)S.
What is the InChIKey of N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
The InChIKey is JOKPSPZQXRONNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FN2O6S/c1-13(2)26-12-16(21)19-4-5-23-6-7-24-8-9-25-11-15(18)10-20-17(22)14(3)27/h13-15,27H,4-12H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide has a molecular weight of 412.52 g/mol, XLogP of 0.35, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[2-[2-[2-[(2-propan-2-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide is sourced from PubChem (CID 167242596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).