1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone

C14H19FN2OS — CID 42415603

IUPAC1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1
InChIInChI=1S/C14H19FN2OS/c1-19-10-14(18)17-8-2-3-13(9-17)16-12-6-4-11(15)5-7-12/h4-7,13,16H,2-3,8-10H2,1H3/t13-/m0/s1
InChIKeyHIQPTYIJOOWZFN-ZDUSSCGKSA-N
MW282.38 g/mol
LogP2.59
Rot. Bonds4

About 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone

1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 42415603) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID42415603
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1
InChIInChI=1S/C14H19FN2OS/c1-19-10-14(18)17-8-2-3-13(9-17)16-12-6-4-11(15)5-7-12/h4-7,13,16H,2-3,8-10H2,1H3/t13-/m0/s1
InChIKeyHIQPTYIJOOWZFN-ZDUSSCGKSA-N
XLogP2.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 56883388
2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
CID 45190494
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
1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 95707310
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
3-[2-[3-(4-fluoroanilino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 24791370
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 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone (CID 42415603) is 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is HIQPTYIJOOWZFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-19-10-14(18)17-8-2-3-13(9-17)16-12-6-4-11(15)5-7-12/h4-7,13,16H,2-3,8-10H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone?
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 282.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 42415603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).