2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide

C17H25N3O2S — CID 94789663

IUPAC2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)[C@@H](C)SCc2ccccc2)CC1
InChIInChI=1S/C17H25N3O2S/c1-14(23-13-15-6-4-3-5-7-15)17(22)20-10-8-19(9-11-20)12-16(21)18-2/h3-7,14H,8-13H2,1-2H3,(H,18,21)/t14-/m1/s1
InChIKeyQJKNWWSEWQLKAB-CQSZACIVSA-N
MW335.47 g/mol
LogP1.20
Rot. Bonds6

About 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide

2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 94789663) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
PubChem CID94789663
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)[C@@H](C)SCc2ccccc2)CC1
InChIInChI=1S/C17H25N3O2S/c1-14(23-13-15-6-4-3-5-7-15)17(22)20-10-8-19(9-11-20)12-16(21)18-2/h3-7,14H,8-13H2,1-2H3,(H,18,21)/t14-/m1/s1
InChIKeyQJKNWWSEWQLKAB-CQSZACIVSA-N
XLogP1.20
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 51959190
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1318184
N-methyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 60641709
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076
2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55770764
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 55495610
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
4-[(2R)-2-benzylsulfanylpropanoyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 51958561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide (CID 94789663) is 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(C(=O)[C@@H](C)SCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is QJKNWWSEWQLKAB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-14(23-13-15-6-4-3-5-7-15)17(22)20-10-8-19(9-11-20)12-16(21)18-2/h3-7,14H,8-13H2,1-2H3,(H,18,21)/t14-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide?
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 335.47 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 94789663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).