2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid

C12H20N2O4S — CID 112684021

IUPAC2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCN(C)C(=O)C1CCN(C(=O)CSCC(=O)O)CC1
InChIInChI=1S/C12H20N2O4S/c1-13(2)12(18)9-3-5-14(6-4-9)10(15)7-19-8-11(16)17/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyZWMAOGXDNGMTDR-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.13
Rot. Bonds5

About 2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 112684021) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID112684021
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCN(C)C(=O)C1CCN(C(=O)CSCC(=O)O)CC1
InChIInChI=1S/C12H20N2O4S/c1-13(2)12(18)9-3-5-14(6-4-9)10(15)7-19-8-11(16)17/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyZWMAOGXDNGMTDR-UHFFFAOYSA-N
XLogP0.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxyacetyl)-N,N-dimethylpiperidine-4-carboxamide
CID 170068801
2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 43091410
1-(4-hydroxybutanoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 79200392
1-(4-hydroxypentanoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 79200487
1-[3-(4-ethylphenyl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 84514231
2-[2-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 115586808
1-[2-(2-aminoethoxy)acetyl]-N,N-dimethylpiperidine-4-carboxamide
CID 79474031
2-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 113427775
4-amino-5-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-oxopentanoic acid
CID 64887967
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524
N,N-dimethyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 60948651
N,N-dimethyl-1-[2-methyl-3-(methylamino)propanoyl]piperidine-4-carboxamide
CID 79202506

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 112684021) is 2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid is CN(C)C(=O)C1CCN(C(=O)CSCC(=O)O)CC1.
What is the InChIKey of 2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ZWMAOGXDNGMTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-13(2)12(18)9-3-5-14(6-4-9)10(15)7-19-8-11(16)17/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 288.37 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 112684021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).