N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide

C17H23N3O3S — CID 70751926

IUPACN-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide
SMILESCSCC[C@H](NC(C)=O)C(=O)N1CCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C17H23N3O3S/c1-13(21)18-15(8-11-24-2)17(23)19-9-10-20(16(22)12-19)14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyMGPFDMOMXPCFDO-HNNXBMFYSA-N
MW349.46 g/mol
LogP1.12
Rot. Bonds6

About N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide

N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide (PubChem CID 70751926) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide
PubChem CID70751926
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide
SMILESCSCC[C@H](NC(C)=O)C(=O)N1CCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C17H23N3O3S/c1-13(21)18-15(8-11-24-2)17(23)19-9-10-20(16(22)12-19)14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyMGPFDMOMXPCFDO-HNNXBMFYSA-N
XLogP1.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide
CID 78087226
N-[(2R)-1-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-1-oxopentan-2-yl]acetamide
CID 96573729
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
4-(2-ethylbutanoyl)-1-phenylpiperazin-2-one
CID 70710183
(4S)-4-acetamido-5-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-5-oxopentanamide
CID 70714332
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
N-[4-methylsulfanyl-1-oxo-1-(3-quinolin-2-yloxyazetidin-1-yl)butan-2-yl]acetamide
CID 122250483
(1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 121496675
tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 54469285
N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
CID 91785147
N-[4-[[(2S)-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)propan-2-yl]sulfamoyl]phenyl]acetamide
CID 86815509
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide?
The IUPAC name of N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide (CID 70751926) is N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide is CSCC[C@H](NC(C)=O)C(=O)N1CCN(c2ccccc2)C(=O)C1.
What is the InChIKey of N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide?
The InChIKey is MGPFDMOMXPCFDO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13(21)18-15(8-11-24-2)17(23)19-9-10-20(16(22)12-19)14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3,(H,18,21)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide?
N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide has a molecular weight of 349.46 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide is sourced from PubChem (CID 70751926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).