3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C15H26N2O2S — CID 42466397

IUPAC3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCSCC(=O)N1CCC(CCC(=O)N2CCCC2)CC1
InChIInChI=1S/C15H26N2O2S/c1-20-12-15(19)17-10-6-13(7-11-17)4-5-14(18)16-8-2-3-9-16/h13H,2-12H2,1H3
InChIKeyRYKOWBUFDYMJHY-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.99
Rot. Bonds5

About 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 42466397) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID42466397
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCSCC(=O)N1CCC(CCC(=O)N2CCCC2)CC1
InChIInChI=1S/C15H26N2O2S/c1-20-12-15(19)17-10-6-13(7-11-17)4-5-14(18)16-8-2-3-9-16/h13H,2-12H2,1H3
InChIKeyRYKOWBUFDYMJHY-UHFFFAOYSA-N
XLogP1.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 42466397) is 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is CSCC(=O)N1CCC(CCC(=O)N2CCCC2)CC1.
What is the InChIKey of 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RYKOWBUFDYMJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-20-12-15(19)17-10-6-13(7-11-17)4-5-14(18)16-8-2-3-9-16/h13H,2-12H2,1H3.
What are the key properties of 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 298.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 42466397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).