N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide

C16H23FN2O2S — CID 145086230

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide
SMILESCN/C(CSCC(=O)NCCc1ccc(F)cc1)=C(/C)OC
InChIInChI=1S/C16H23FN2O2S/c1-12(21-3)15(18-2)10-22-11-16(20)19-9-8-13-4-6-14(17)7-5-13/h4-7,18H,8-11H2,1-3H3,(H,19,20)/b15-12-
InChIKeyYFMWQEVUZIZUST-QINSGFPZSA-N
MW326.44 g/mol
LogP2.31
Rot. Bonds9

About N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide

N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide (PubChem CID 145086230) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide
PubChem CID145086230
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide
SMILESCN/C(CSCC(=O)NCCc1ccc(F)cc1)=C(/C)OC
InChIInChI=1S/C16H23FN2O2S/c1-12(21-3)15(18-2)10-22-11-16(20)19-9-8-13-4-6-14(17)7-5-13/h4-7,18H,8-11H2,1-3H3,(H,19,20)/b15-12-
InChIKeyYFMWQEVUZIZUST-QINSGFPZSA-N
XLogP2.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide (CID 145086230) is N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide is CN/C(CSCC(=O)NCCc1ccc(F)cc1)=C(/C)OC.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide?
The InChIKey is YFMWQEVUZIZUST-QINSGFPZSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-12(21-3)15(18-2)10-22-11-16(20)19-9-8-13-4-6-14(17)7-5-13/h4-7,18H,8-11H2,1-3H3,(H,19,20)/b15-12-.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide has a molecular weight of 326.44 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[(Z)-3-methoxy-2-(methylamino)but-2-enyl]sulfanylacetamide is sourced from PubChem (CID 145086230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).