1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one

C18H30N2O2S — CID 90603359

IUPAC1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C18H30N2O2S/c1-3-6-15(7-4-2)18(22)20-11-9-19(10-12-20)14-16(21)17-8-5-13-23-17/h5,8,13,15-16,21H,3-4,6-7,9-12,14H2,1-2H3
InChIKeyWBNWURLEGJULFB-UHFFFAOYSA-N
MW338.52 g/mol
LogP3.14
Rot. Bonds8

About 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one

1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one (PubChem CID 90603359) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one
PubChem CID90603359
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Name1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C18H30N2O2S/c1-3-6-15(7-4-2)18(22)20-11-9-19(10-12-20)14-16(21)17-8-5-13-23-17/h5,8,13,15-16,21H,3-4,6-7,9-12,14H2,1-2H3
InChIKeyWBNWURLEGJULFB-UHFFFAOYSA-N
XLogP3.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 82026679
2-(4-ethylsulfonylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 71783556
2-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]acetamide
CID 97039057
2-pyrrolidin-1-yl-1-thiophen-2-ylethanol
CID 55212055
(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 94658848
2-cyclopentyl-1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]ethanone
CID 94658858
[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 90603452
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90603324
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 71782994
(2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782979
1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 94658873
2-amino-1-(4-propylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 115285943

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one (CID 90603359) is 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCN(CC(O)c2cccs2)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one?
The InChIKey is WBNWURLEGJULFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-3-6-15(7-4-2)18(22)20-11-9-19(10-12-20)14-16(21)17-8-5-13-23-17/h5,8,13,15-16,21H,3-4,6-7,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one?
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one has a molecular weight of 338.52 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-propylpentan-1-one is sourced from PubChem (CID 90603359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).