1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one

C13H18BrNOS — CID 116562155

IUPAC1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one
SMILESO=C(CCC1CCCNC1)Cc1ccc(Br)s1
InChIInChI=1S/C13H18BrNOS/c14-13-6-5-12(17-13)8-11(16)4-3-10-2-1-7-15-9-10/h5-6,10,15H,1-4,7-9H2
InChIKeyVSOGMKVVEUXEFM-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.40
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one

1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one (PubChem CID 116562155) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one
PubChem CID116562155
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one
SMILESO=C(CCC1CCCNC1)Cc1ccc(Br)s1
InChIInChI=1S/C13H18BrNOS/c14-13-6-5-12(17-13)8-11(16)4-3-10-2-1-7-15-9-10/h5-6,10,15H,1-4,7-9H2
InChIKeyVSOGMKVVEUXEFM-UHFFFAOYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one
CID 116562297
4-(5-bromothiophen-2-yl)-N-(piperidin-3-ylmethyl)butanamide
CID 119464147
1-(5-ethylthiophen-2-yl)-3-piperidin-3-ylpropan-2-one
CID 116564334
1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one
CID 106272548
1-(2-chloro-4-fluorophenyl)-4-piperidin-3-ylbutan-2-one
CID 116562301
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-1-piperidin-3-ylmethanamine;hydrochloride
CID 119929707
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-piperidin-3-ylbutan-2-one
CID 116562249
(3S)-N-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxamide
CID 81129935
1-(4-fluoro-2-methylphenyl)-4-piperidin-3-ylbutan-2-one
CID 114350384
2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol
CID 120851982
1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one
CID 116564275
4-piperidin-3-yl-1-quinolin-2-ylbutan-2-one
CID 116562408

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one (CID 116562155) is 1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one is O=C(CCC1CCCNC1)Cc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one?
The InChIKey is VSOGMKVVEUXEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c14-13-6-5-12(17-13)8-11(16)4-3-10-2-1-7-15-9-10/h5-6,10,15H,1-4,7-9H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one?
1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one has a molecular weight of 316.26 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116562155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).