(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one

C15H23N3OS — CID 22691873

IUPAC(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H23N3OS/c1-20-12-7-14(16)15(19)18-10-8-17(9-11-18)13-5-3-2-4-6-13/h2-6,14H,7-12,16H2,1H3/t14-/m0/s1
InChIKeyAXROSCWHPOLGBA-AWEZNQCLSA-N
MW293.44 g/mol
LogP1.42
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one

(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one (PubChem CID 22691873) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
PubChem CID22691873
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H23N3OS/c1-20-12-7-14(16)15(19)18-10-8-17(9-11-18)13-5-3-2-4-6-13/h2-6,14H,7-12,16H2,1H3/t14-/m0/s1
InChIKeyAXROSCWHPOLGBA-AWEZNQCLSA-N
XLogP1.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104907576
(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906806
2-amino-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 43650090
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 119879988
(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one
CID 119270041
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
(2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 61164176
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
(2S)-2-amino-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 61165609
1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
CID 119273087
2-amino-3-phenyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119860769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one (CID 22691873) is (2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one is CSCC[C@H](N)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is AXROSCWHPOLGBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-20-12-7-14(16)15(19)18-10-8-17(9-11-18)13-5-3-2-4-6-13/h2-6,14H,7-12,16H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 293.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 22691873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).