3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C16H18FN3O3S — CID 24791370

IUPAC3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)N1CCCC(Nc2ccc(F)cc2)C1
InChIInChI=1S/C16H18FN3O3S/c17-11-3-5-12(6-4-11)18-13-2-1-7-19(8-13)14(21)9-20-15(22)10-24-16(20)23/h3-6,13,18H,1-2,7-10H2
InChIKeyBQRAYVSOWSJTJS-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.92
Rot. Bonds4

About 3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 24791370) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID24791370
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)CSC1=O)N1CCCC(Nc2ccc(F)cc2)C1
InChIInChI=1S/C16H18FN3O3S/c17-11-3-5-12(6-4-11)18-13-2-1-7-19(8-13)14(21)9-20-15(22)10-24-16(20)23/h3-6,13,18H,1-2,7-10H2
InChIKeyBQRAYVSOWSJTJS-UHFFFAOYSA-N
XLogP1.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 56883388
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
CID 42415603
1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 95707310
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 55958398
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
2-(2-ethylimidazol-1-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 95714644
N-[3-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-3-oxopropyl]-N-methylmethanesulfonamide
CID 95726072
2-(cyclohexen-1-yl)-1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 25452205
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
CID 25488493
1-[3-(4-fluoroanilino)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 45251610

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 24791370) is 3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)CSC1=O)N1CCCC(Nc2ccc(F)cc2)C1.
What is the InChIKey of 3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BQRAYVSOWSJTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c17-11-3-5-12(6-4-11)18-13-2-1-7-19(8-13)14(21)9-20-15(22)10-24-16(20)23/h3-6,13,18H,1-2,7-10H2.
What are the key properties of 3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 351.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 24791370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).