1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one

C13H16BrNO2S — CID 115277162

IUPAC1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one
SMILESO=C1CCCN(C(=O)CCCc2ccc(Br)s2)C1
InChIInChI=1S/C13H16BrNO2S/c14-12-7-6-11(18-12)4-1-5-13(17)15-8-2-3-10(16)9-15/h6-7H,1-5,8-9H2
InChIKeyLIWBMDIGUJQZOF-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.02
Rot. Bonds4

About 1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one

1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one (PubChem CID 115277162) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one.

Molecular Properties

Compound Name1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one
PubChem CID115277162
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one
SMILESO=C1CCCN(C(=O)CCCc2ccc(Br)s2)C1
InChIInChI=1S/C13H16BrNO2S/c14-12-7-6-11(18-12)4-1-5-13(17)15-8-2-3-10(16)9-15/h6-7H,1-5,8-9H2
InChIKeyLIWBMDIGUJQZOF-UHFFFAOYSA-N
XLogP3.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 124701500
1-[3-(4-bromothiophen-2-yl)propanoyl]piperidin-3-one
CID 115277144
4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103727075
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 119486898
1-[4-(1H-pyrrol-2-yl)butanoyl]piperidin-3-one
CID 115277163
4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119625072
methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate
CID 79835990
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 86885032
1-(6-methylheptanoyl)piperidin-3-one
CID 115277157
N-benzyl-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-4-carboxamide
CID 24516071
(3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683478
4-(5-bromothiophen-2-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
CID 63762538

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one?
The IUPAC name of 1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one (CID 115277162) is 1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one.
What is the SMILES notation for 1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one?
The canonical SMILES for 1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one is O=C1CCCN(C(=O)CCCc2ccc(Br)s2)C1.
What is the InChIKey of 1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one?
The InChIKey is LIWBMDIGUJQZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-12-7-6-11(18-12)4-1-5-13(17)15-8-2-3-10(16)9-15/h6-7H,1-5,8-9H2.
What are the key properties of 1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one?
1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one has a molecular weight of 330.25 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one is sourced from PubChem (CID 115277162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).