1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone

C15H24N2O2S2 — CID 63655571

IUPAC1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
SMILESCC(C)(O)CN1CCN(C(=O)CSCc2cccs2)CC1
InChIInChI=1S/C15H24N2O2S2/c1-15(2,19)12-16-5-7-17(8-6-16)14(18)11-20-10-13-4-3-9-21-13/h3-4,9,19H,5-8,10-12H2,1-2H3
InChIKeyVBZBRHAFLMWVSM-UHFFFAOYSA-N
MW328.50 g/mol
LogP1.90
Rot. Bonds6

About 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone

1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone (PubChem CID 63655571) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
PubChem CID63655571
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
SMILESCC(C)(O)CN1CCN(C(=O)CSCc2cccs2)CC1
InChIInChI=1S/C15H24N2O2S2/c1-15(2,19)12-16-5-7-17(8-6-16)14(18)11-20-10-13-4-3-9-21-13/h3-4,9,19H,5-8,10-12H2,1-2H3
InChIKeyVBZBRHAFLMWVSM-UHFFFAOYSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone
CID 4292802
N-(3-fluorophenyl)-2-[4-[2-(thiophen-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]acetamide
CID 9020375
2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid
CID 116681342
2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 66171992
1-(2-hydroxy-2-methylpropyl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 110932610
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
3,3-dimethyl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one
CID 110818286
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
methyl 4-[2-(thiophen-2-ylmethylsulfanyl)acetyl]morpholine-2-carboxylate
CID 78926687
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95325652
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
CID 9472061

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone (CID 63655571) is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone is CC(C)(O)CN1CCN(C(=O)CSCc2cccs2)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone?
The InChIKey is VBZBRHAFLMWVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-15(2,19)12-16-5-7-17(8-6-16)14(18)11-20-10-13-4-3-9-21-13/h3-4,9,19H,5-8,10-12H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone?
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-(thiophen-2-ylmethylsulfanyl)ethanone has a molecular weight of 328.50 g/mol, XLogP of 1.90, 6 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-(thiophen-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 63655571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).