1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one

C12H16BrNOS — CID 116564275

IUPAC1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one
SMILESO=C(Cc1cc(Br)cs1)CC1CCCNC1
InChIInChI=1S/C12H16BrNOS/c13-10-5-12(16-8-10)6-11(15)4-9-2-1-3-14-7-9/h5,8-9,14H,1-4,6-7H2
InChIKeyOTWJBHFIPZHCHN-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.01
Rot. Bonds4

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

1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one (PubChem CID 116564275) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one
PubChem CID116564275
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one
SMILESO=C(Cc1cc(Br)cs1)CC1CCCNC1
InChIInChI=1S/C12H16BrNOS/c13-10-5-12(16-8-10)6-11(15)4-9-2-1-3-14-7-9/h5,8-9,14H,1-4,6-7H2
InChIKeyOTWJBHFIPZHCHN-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-piperidin-3-ylpropan-2-one
CID 116564193
3-(4-bromothiophen-2-yl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119464662
1-(5-ethylthiophen-2-yl)-3-piperidin-3-ylpropan-2-one
CID 116564334
N-[(4-bromothiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106624142
4-[(4-bromothiophen-2-yl)methyl]azepane
CID 83262138
1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one
CID 65139576
1-(3,5-difluorophenyl)-3-piperidin-3-ylpropan-2-one
CID 105411916
1-(4-iodophenyl)-3-piperidin-3-ylpropan-2-one
CID 116564283
2-(4-bromothiophen-2-yl)-N-cyclopentylacetamide
CID 110769887
(3S)-3-[(4-bromothiophen-2-yl)methoxy]piperidine
CID 66247972
1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564329
1-(3-hydroxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564113

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one (CID 116564275) is 1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one is O=C(Cc1cc(Br)cs1)CC1CCCNC1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one?
The InChIKey is OTWJBHFIPZHCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-10-5-12(16-8-10)6-11(15)4-9-2-1-3-14-7-9/h5,8-9,14H,1-4,6-7H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one?
1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one has a molecular weight of 302.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-3-piperidin-3-ylpropan-2-one is sourced from PubChem (CID 116564275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).