2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide

C17H27N3OS — CID 124758405

IUPAC2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1cccc(CN(C)C(=O)C[C@H]2CN(C)CCN2C)c1
InChIInChI=1S/C17H27N3OS/c1-18-8-9-19(2)15(13-18)11-17(21)20(3)12-14-6-5-7-16(10-14)22-4/h5-7,10,15H,8-9,11-13H2,1-4H3/t15-/m0/s1
InChIKeyYMIVEEHONMRJIP-HNNXBMFYSA-N
MW321.49 g/mol
LogP2.00
Rot. Bonds5

About 2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide

2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide (PubChem CID 124758405) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
PubChem CID124758405
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1cccc(CN(C)C(=O)C[C@H]2CN(C)CCN2C)c1
InChIInChI=1S/C17H27N3OS/c1-18-8-9-19(2)15(13-18)11-17(21)20(3)12-14-6-5-7-16(10-14)22-4/h5-7,10,15H,8-9,11-13H2,1-4H3/t15-/m0/s1
InChIKeyYMIVEEHONMRJIP-HNNXBMFYSA-N
XLogP2.00
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 124758406
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 91833363
(2S,4S)-4-amino-N,1-dimethyl-N-[(3-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
CID 77098306
N,1-dimethyl-N-[(3-methylsulfanylphenyl)methyl]-4-phenylpiperidine-4-carboxamide
CID 131948127
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methylacetamide
CID 124751502
N-methyl-5-[(4-methylpiperazin-1-yl)methyl]-N-[(3-methylsulfanylphenyl)methyl]furan-2-carboxamide
CID 74232354
1-(2-amino-2-oxoethyl)-N-methyl-N-[(3-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 131890414
3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437298
3-[(3S)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437297
1-cyclopropyl-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 70775095
3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide
CID 156608399
3-[(dimethylamino)methyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]benzamide
CID 74246309

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide (CID 124758405) is 2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide is CSc1cccc(CN(C)C(=O)C[C@H]2CN(C)CCN2C)c1.
What is the InChIKey of 2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is YMIVEEHONMRJIP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-18-8-9-19(2)15(13-18)11-17(21)20(3)12-14-6-5-7-16(10-14)22-4/h5-7,10,15H,8-9,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide?
2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 321.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 124758405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).