1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone

C15H23N3O2S — CID 63657197

IUPAC1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCC(C)(O)CN1CCN(C(=O)CSc2ccncc2)CC1
InChIInChI=1S/C15H23N3O2S/c1-15(2,20)12-17-7-9-18(10-8-17)14(19)11-21-13-3-5-16-6-4-13/h3-6,20H,7-12H2,1-2H3
InChIKeyJCROWXQFVFPICS-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.09
Rot. Bonds5

About 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone

1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 63657197) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID63657197
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCC(C)(O)CN1CCN(C(=O)CSc2ccncc2)CC1
InChIInChI=1S/C15H23N3O2S/c1-15(2,20)12-17-7-9-18(10-8-17)14(19)11-21-13-3-5-16-6-4-13/h3-6,20H,7-12H2,1-2H3
InChIKeyJCROWXQFVFPICS-UHFFFAOYSA-N
XLogP1.09
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
CID 63655571
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
1,3-dimethyl-6-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 53001255
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
2-(4-fluorophenyl)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63239769
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 90590131
[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-pyrimidin-5-ylmethanone
CID 104627474
4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid
CID 57231998
2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 39075000
3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 63134016
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129367706
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone (CID 63657197) is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone is CC(C)(O)CN1CCN(C(=O)CSc2ccncc2)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is JCROWXQFVFPICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-15(2,20)12-17-7-9-18(10-8-17)14(19)11-21-13-3-5-16-6-4-13/h3-6,20H,7-12H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone?
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 309.44 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 63657197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).