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

C15H31FN2O4S — CID 170063786

IUPACN-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide
SMILESCC(C)NCCOCCOCCOCC(F)CNC(=O)C(C)S
InChIInChI=1S/C15H31FN2O4S/c1-12(2)17-4-5-20-6-7-21-8-9-22-11-14(16)10-18-15(19)13(3)23/h12-14,17,23H,4-11H2,1-3H3,(H,18,19)
InChIKeyVXRHJEASTOCKHZ-UHFFFAOYSA-N
MW354.49 g/mol
LogP0.81
Rot. Bonds15

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

N-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide (PubChem CID 170063786) has the molecular formula C15H31FN2O4S and a molecular weight of 354.49 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide
PubChem CID170063786
Molecular FormulaC15H31FN2O4S
Molecular Weight354.49 g/mol
Exact Mass354.20
IUPAC NameN-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide
SMILESCC(C)NCCOCCOCCOCC(F)CNC(=O)C(C)S
InChIInChI=1S/C15H31FN2O4S/c1-12(2)17-4-5-20-6-7-21-8-9-22-11-14(16)10-18-15(19)13(3)23/h12-14,17,23H,4-11H2,1-3H3,(H,18,19)
InChIKeyVXRHJEASTOCKHZ-UHFFFAOYSA-N
XLogP0.81
TPSA68.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
The IUPAC name of N-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide (CID 170063786) is N-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide is CC(C)NCCOCCOCCOCC(F)CNC(=O)C(C)S.
What is the InChIKey of N-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
The InChIKey is VXRHJEASTOCKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31FN2O4S/c1-12(2)17-4-5-20-6-7-21-8-9-22-11-14(16)10-18-15(19)13(3)23/h12-14,17,23H,4-11H2,1-3H3,(H,18,19).
What are the key properties of N-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
N-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide has a molecular weight of 354.49 g/mol, XLogP of 0.81, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propyl]-2-sulfanylpropanamide is sourced from PubChem (CID 170063786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).