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

C16H28N2O2S — CID 138668102

IUPAC2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCSCC(=O)N1CCC(CC(C)C(=O)N2CCCC2)CC1
InChIInChI=1S/C16H28N2O2S/c1-13(16(20)18-7-3-4-8-18)11-14-5-9-17(10-6-14)15(19)12-21-2/h13-14H,3-12H2,1-2H3
InChIKeySSMJEQCEEQAQHN-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.24
Rot. Bonds5

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

2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 138668102) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID138668102
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCSCC(=O)N1CCC(CC(C)C(=O)N2CCCC2)CC1
InChIInChI=1S/C16H28N2O2S/c1-13(16(20)18-7-3-4-8-18)11-14-5-9-17(10-6-14)15(19)12-21-2/h13-14H,3-12H2,1-2H3
InChIKeySSMJEQCEEQAQHN-UHFFFAOYSA-N
XLogP2.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 138668102) is 2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is CSCC(=O)N1CCC(CC(C)C(=O)N2CCCC2)CC1.
What is the InChIKey of 2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SSMJEQCEEQAQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-13(16(20)18-7-3-4-8-18)11-14-5-9-17(10-6-14)15(19)12-21-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 312.48 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 138668102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).