2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide

C22H29FN2O2S — CID 11495094

IUPAC2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
SMILESCOCC1(N(C(=O)C(C)[18F])c2ccccc2)CCN(CCc2cccs2)CC1
InChIInChI=1S/C22H29FN2O2S/c1-18(23)21(26)25(19-7-4-3-5-8-19)22(17-27-2)11-14-24(15-12-22)13-10-20-9-6-16-28-20/h3-9,16,18H,10-15,17H2,1-2H3/i23-1
InChIKeyJSQPDFXSOMVVSP-VNRZBHCFSA-N
MW403.55 g/mol
LogP4.16
Rot. Bonds8

About 2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide

2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide (PubChem CID 11495094) has the molecular formula C22H29FN2O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
PubChem CID11495094
Molecular FormulaC22H29FN2O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
SMILESCOCC1(N(C(=O)C(C)[18F])c2ccccc2)CCN(CCc2cccs2)CC1
InChIInChI=1S/C22H29FN2O2S/c1-18(23)21(26)25(19-7-4-3-5-8-19)22(17-27-2)11-14-24(15-12-22)13-10-20-9-6-16-28-20/h3-9,16,18H,10-15,17H2,1-2H3/i23-1
InChIKeyJSQPDFXSOMVVSP-VNRZBHCFSA-N
XLogP4.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide?
The IUPAC name of 2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide (CID 11495094) is 2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for 2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide?
The canonical SMILES for 2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide is COCC1(N(C(=O)C(C)[18F])c2ccccc2)CCN(CCc2cccs2)CC1.
What is the InChIKey of 2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide?
The InChIKey is JSQPDFXSOMVVSP-VNRZBHCFSA-N. The full InChI is InChI=1S/C22H29FN2O2S/c1-18(23)21(26)25(19-7-4-3-5-8-19)22(17-27-2)11-14-24(15-12-22)13-10-20-9-6-16-28-20/h3-9,16,18H,10-15,17H2,1-2H3/i23-1.
What are the key properties of 2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide?
2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide has a molecular weight of 403.55 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18F)fluoro-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 11495094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).