2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

C16H25N3O2S — CID 94871156

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCN(CCO)CC1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C16H25N3O2S/c20-11-10-17-6-8-18(9-7-17)13-16(21)19-5-1-3-14(19)15-4-2-12-22-15/h2,4,12,14,20H,1,3,5-11,13H2/t14-/m0/s1
InChIKeyOSPFRWHHLDXPLM-AWEZNQCLSA-N
MW323.46 g/mol
LogP1.02
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 94871156) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
PubChem CID94871156
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCN(CCO)CC1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C16H25N3O2S/c20-11-10-17-6-8-18(9-7-17)13-16(21)19-5-1-3-14(19)15-4-2-12-22-15/h2,4,12,14,20H,1,3,5-11,13H2/t14-/m0/s1
InChIKeyOSPFRWHHLDXPLM-AWEZNQCLSA-N
XLogP1.02
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 95763078
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199552
1-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 63031694
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 62039896
2-[(2R)-2-methylmorpholin-4-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 124737947
2-[(3R)-3-methylpiperazin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 104975229
2-(3-pyrazol-1-ylazetidin-1-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 95611948
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
1-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propyl]pyrrolidine-2,5-dione
CID 94799365
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
2-(1-aminocyclobutyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 79853993
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (CID 94871156) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is O=C(CN1CCN(CCO)CC1)N1CCC[C@H]1c1cccs1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is OSPFRWHHLDXPLM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O2S/c20-11-10-17-6-8-18(9-7-17)13-16(21)19-5-1-3-14(19)15-4-2-12-22-15/h2,4,12,14,20H,1,3,5-11,13H2/t14-/m0/s1.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 323.46 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 94871156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).