3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid

C14H22N2O3S — CID 82352377

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid
SMILESO=C(O)CC(Cc1cccs1)N1CCN(CCO)CC1
InChIInChI=1S/C14H22N2O3S/c17-8-7-15-3-5-16(6-4-15)12(11-14(18)19)10-13-2-1-9-20-13/h1-2,9,12,17H,3-8,10-11H2,(H,18,19)
InChIKeyKWIWIZPVXUQANZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.74
Rot. Bonds7

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid

3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid (PubChem CID 82352377) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid
PubChem CID82352377
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid
SMILESO=C(O)CC(Cc1cccs1)N1CCN(CCO)CC1
InChIInChI=1S/C14H22N2O3S/c17-8-7-15-3-5-16(6-4-15)12(11-14(18)19)10-13-2-1-9-20-13/h1-2,9,12,17H,3-8,10-11H2,(H,18,19)
InChIKeyKWIWIZPVXUQANZ-UHFFFAOYSA-N
XLogP0.74
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
1-(1,3-dithiophen-2-ylpropan-2-yl)azetidin-3-one
CID 54089134
4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid
CID 82534868
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 43390914
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94871156
(2S)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-N-(thiophen-2-ylmethyl)propanamide
CID 95606770
2-[4-[cyclopropyl(thiophen-2-yl)methyl]piperazin-1-yl]acetic acid
CID 65055723
4-oxo-4-pyrrolidin-1-yl-2-(thiophen-2-ylmethyl)butanoic acid
CID 82160128
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid
CID 84606425
2-amino-1-(4-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 69185144

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid (CID 82352377) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid is O=C(O)CC(Cc1cccs1)N1CCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid?
The InChIKey is KWIWIZPVXUQANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c17-8-7-15-3-5-16(6-4-15)12(11-14(18)19)10-13-2-1-9-20-13/h1-2,9,12,17H,3-8,10-11H2,(H,18,19).
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid has a molecular weight of 298.41 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 82352377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).