(2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one

C17H24FN3O2S — CID 119282076

IUPAC(2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(C(=O)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C17H24FN3O2S/c1-12-3-4-13(11-14(12)18)16(22)20-6-8-21(9-7-20)17(23)15(19)5-10-24-2/h3-4,11,15H,5-10,19H2,1-2H3/t15-/m0/s1
InChIKeyPZCGEZXARNFYBI-HNNXBMFYSA-N
MW353.46 g/mol
LogP1.50
Rot. Bonds5

About (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 119282076) has the molecular formula C17H24FN3O2S and a molecular weight of 353.46 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID119282076
Molecular FormulaC17H24FN3O2S
Molecular Weight353.46 g/mol
Exact Mass353.16
IUPAC Name(2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(C(=O)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C17H24FN3O2S/c1-12-3-4-13(11-14(12)18)16(22)20-6-8-21(9-7-20)17(23)15(19)5-10-24-2/h3-4,11,15H,5-10,19H2,1-2H3/t15-/m0/s1
InChIKeyPZCGEZXARNFYBI-HNNXBMFYSA-N
XLogP1.50
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one with MolForge

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 104907865
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
3-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949487
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104907576
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60505688
(3-fluoro-4-methylphenyl)-[4-(5-hydroxypentyl)piperazin-1-yl]methanone
CID 110923840
(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one (CID 119282076) is (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCN(C(=O)c2ccc(C)c(F)c2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is PZCGEZXARNFYBI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24FN3O2S/c1-12-3-4-13(11-14(12)18)16(22)20-6-8-21(9-7-20)17(23)15(19)5-10-24-2/h3-4,11,15H,5-10,19H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 353.46 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 119282076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).