N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide

C16H23FN2O2S — CID 137397670

IUPACN-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide
SMILESCSCCC(NCC1CO1)C(=O)NCCc1cccc(F)c1
InChIInChI=1S/C16H23FN2O2S/c1-22-8-6-15(19-10-14-11-21-14)16(20)18-7-5-12-3-2-4-13(17)9-12/h2-4,9,14-15,19H,5-8,10-11H2,1H3,(H,18,20)
InChIKeyDLIVPJMEZRCWBI-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.59
Rot. Bonds10

About N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide

N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide (PubChem CID 137397670) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide
PubChem CID137397670
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide
SMILESCSCCC(NCC1CO1)C(=O)NCCc1cccc(F)c1
InChIInChI=1S/C16H23FN2O2S/c1-22-8-6-15(19-10-14-11-21-14)16(20)18-7-5-12-3-2-4-13(17)9-12/h2-4,9,14-15,19H,5-8,10-11H2,1H3,(H,18,20)
InChIKeyDLIVPJMEZRCWBI-UHFFFAOYSA-N
XLogP1.59
TPSA53.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide (CID 137397670) is N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide is CSCCC(NCC1CO1)C(=O)NCCc1cccc(F)c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide?
The InChIKey is DLIVPJMEZRCWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-22-8-6-15(19-10-14-11-21-14)16(20)18-7-5-12-3-2-4-13(17)9-12/h2-4,9,14-15,19H,5-8,10-11H2,1H3,(H,18,20).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide?
N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide has a molecular weight of 326.44 g/mol, XLogP of 1.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-4-methylsulfanyl-2-(oxiran-2-ylmethylamino)butanamide is sourced from PubChem (CID 137397670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).