1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone

C13H18BrNO2S — CID 106836574

IUPAC1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(O)C1CCN(CC(=O)c2sccc2Br)CC1
InChIInChI=1S/C13H18BrNO2S/c1-9(16)10-2-5-15(6-3-10)8-12(17)13-11(14)4-7-18-13/h4,7,9-10,16H,2-3,5-6,8H2,1H3
InChIKeyHKZAKAADYYOEFS-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.79
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone

1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 106836574) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID106836574
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(O)C1CCN(CC(=O)c2sccc2Br)CC1
InChIInChI=1S/C13H18BrNO2S/c1-9(16)10-2-5-15(6-3-10)8-12(17)13-11(14)4-7-18-13/h4,7,9-10,16H,2-3,5-6,8H2,1H3
InChIKeyHKZAKAADYYOEFS-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone (CID 106836574) is 1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone is CC(O)C1CCN(CC(=O)c2sccc2Br)CC1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is HKZAKAADYYOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9(16)10-2-5-15(6-3-10)8-12(17)13-11(14)4-7-18-13/h4,7,9-10,16H,2-3,5-6,8H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
1-(3-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-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 106836574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).