3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one

C14H25N3O2S — CID 9117242

IUPAC3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C14H25N3O2S/c1-20-11-4-13(18)17-9-7-15(8-10-17)12-14(19)16-5-2-3-6-16/h2-12H2,1H3
InChIKeyRNHBIHUXBRKSHE-UHFFFAOYSA-N
MW299.44 g/mol
LogP0.51
Rot. Bonds5

About 3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one

3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one (PubChem CID 9117242) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
PubChem CID9117242
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C14H25N3O2S/c1-20-11-4-13(18)17-9-7-15(8-10-17)12-14(19)16-5-2-3-6-16/h2-12H2,1H3
InChIKeyRNHBIHUXBRKSHE-UHFFFAOYSA-N
XLogP0.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxylic acid
CID 22047729
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 95340577
3-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 3021273
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
2-(4-aminopiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 71131603
2-(4-propan-2-ylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 20613836
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78881730
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one (CID 9117242) is 3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one is CSCCC(=O)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is RNHBIHUXBRKSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-20-11-4-13(18)17-9-7-15(8-10-17)12-14(19)16-5-2-3-6-16/h2-12H2,1H3.
What are the key properties of 3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one?
3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 299.44 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 9117242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).