1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone

C13H18BrNO2S — CID 106836577

IUPAC1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(O)C1CCN(CC(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H18BrNO2S/c1-9(16)10-4-6-15(7-5-10)8-11(17)12-2-3-13(14)18-12/h2-3,9-10,16H,4-8H2,1H3
InChIKeyCPNLNHVSYNFSSS-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.79
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone

1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 106836577) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID106836577
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(O)C1CCN(CC(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H18BrNO2S/c1-9(16)10-4-6-15(7-5-10)8-11(17)12-2-3-13(14)18-12/h2-3,9-10,16H,4-8H2,1H3
InChIKeyCPNLNHVSYNFSSS-UHFFFAOYSA-N
XLogP2.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 62036555
1-(5-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 62774039
2-(4-acetylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 43227756
1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836574
1-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanol
CID 103656926
1-(4-ethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836545
1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51363090
1-(5-bromothiophen-2-yl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960675
1-(5-ethylthiophen-2-yl)-2-(3-propan-2-ylpyrrolidin-1-yl)ethanone
CID 113418108
1-(5-bromothiophen-2-yl)-2-(3-propoxypiperidin-1-yl)ethanone
CID 54990380
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 106839488
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 79942862

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone (CID 106836577) is 1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone is CC(O)C1CCN(CC(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is CPNLNHVSYNFSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9(16)10-4-6-15(7-5-10)8-11(17)12-2-3-13(14)18-12/h2-3,9-10,16H,4-8H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 332.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 106836577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).