3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one

C13H19BrN2O2S — CID 111108432

IUPAC3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1cc(Br)cs1)N1CCN(CCO)CC1
InChIInChI=1S/C13H19BrN2O2S/c14-11-9-12(19-10-11)1-2-13(18)16-5-3-15(4-6-16)7-8-17/h9-10,17H,1-8H2
InChIKeyWOQDAKWNCKTTIL-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.58
Rot. Bonds5

About 3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one

3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one (PubChem CID 111108432) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
PubChem CID111108432
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1cc(Br)cs1)N1CCN(CCO)CC1
InChIInChI=1S/C13H19BrN2O2S/c14-11-9-12(19-10-11)1-2-13(18)16-5-3-15(4-6-16)7-8-17/h9-10,17H,1-8H2
InChIKeyWOQDAKWNCKTTIL-UHFFFAOYSA-N
XLogP1.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one
CID 115277144
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
CID 119413521
3-(2-bromophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 71940123
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one;hydrochloride
CID 119520974
3-(4-bromothiophen-2-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493881
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 78824502
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
CID 119437750
methyl 4-[2-(4-bromothiophen-2-yl)acetyl]piperazine-1-carboxylate
CID 110803421
2-(4-bromothiophen-2-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 82308497
(4,5-dibromothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43390963
5-chloro-1-[4-(2-hydroxyethyl)piperazin-1-yl]pentan-1-one
CID 43578875
5-bromo-N-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 78886276

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one (CID 111108432) is 3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one is O=C(CCc1cc(Br)cs1)N1CCN(CCO)CC1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
The InChIKey is WOQDAKWNCKTTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c14-11-9-12(19-10-11)1-2-13(18)16-5-3-15(4-6-16)7-8-17/h9-10,17H,1-8H2.
What are the key properties of 3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one?
3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one has a molecular weight of 347.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 111108432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).