1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

C15H24N2O2S — CID 95345615

IUPAC1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCC[C@H](O)CN1CCN(C(=O)CCc2ccsc2)CC1
InChIInChI=1S/C15H24N2O2S/c1-2-14(18)11-16-6-8-17(9-7-16)15(19)4-3-13-5-10-20-12-13/h5,10,12,14,18H,2-4,6-9,11H2,1H3/t14-/m0/s1
InChIKeyMJQCXHFJJUCXJW-AWEZNQCLSA-N
MW296.44 g/mol
LogP1.60
Rot. Bonds6

About 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 95345615) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID95345615
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCC[C@H](O)CN1CCN(C(=O)CCc2ccsc2)CC1
InChIInChI=1S/C15H24N2O2S/c1-2-14(18)11-16-6-8-17(9-7-16)15(19)4-3-13-5-10-20-12-13/h5,10,12,14,18H,2-4,6-9,11H2,1H3/t14-/m0/s1
InChIKeyMJQCXHFJJUCXJW-AWEZNQCLSA-N
XLogP1.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95613223
N-butan-2-yl-2-[4-(3-thiophen-3-ylpropanoyl)piperazin-1-yl]acetamide
CID 134043866
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95340534
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 55460883
3-(2-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]propan-1-one
CID 95351563
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 86978435
2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95337967
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 95340577
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]butanenitrile
CID 63337816
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 56819347
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95348965

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 95345615) is 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is CC[C@H](O)CN1CCN(C(=O)CCc2ccsc2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is MJQCXHFJJUCXJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-2-14(18)11-16-6-8-17(9-7-16)15(19)4-3-13-5-10-20-12-13/h5,10,12,14,18H,2-4,6-9,11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 296.44 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 95345615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).