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

C12H16BrNOS — CID 63846149

IUPAC1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(Cc2cc(Br)cs2)C1
InChIInChI=1S/C12H16BrNOS/c1-9(15)10-3-2-4-14(6-10)7-12-5-11(13)8-16-12/h5,8,10H,2-4,6-7H2,1H3
InChIKeyZCYCPJUYUQINNO-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.31
Rot. Bonds3

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

1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone (PubChem CID 63846149) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone
PubChem CID63846149
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(Cc2cc(Br)cs2)C1
InChIInChI=1S/C12H16BrNOS/c1-9(15)10-3-2-4-14(6-10)7-12-5-11(13)8-16-12/h5,8,10H,2-4,6-7H2,1H3
InChIKeyZCYCPJUYUQINNO-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone with MolForge

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Related Compounds

(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 129368760
[(3R)-1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 30842680
1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanone
CID 63844771
1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
CID 45156056
1-[(4-bromothiophen-2-yl)methyl]-3-ethylpiperidin-4-ol
CID 114510889
1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64869938
2-[1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648060
1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917618
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 103197962
1-[(4-bromothiophen-2-yl)methyl]-4-methylpyrrolidin-3-ol
CID 130770047
(3R)-1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120312
1-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]ethanone
CID 63846661

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone (CID 63846149) is 1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone is CC(=O)C1CCCN(Cc2cc(Br)cs2)C1.
What is the InChIKey of 1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone?
The InChIKey is ZCYCPJUYUQINNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-9(15)10-3-2-4-14(6-10)7-12-5-11(13)8-16-12/h5,8,10H,2-4,6-7H2,1H3.
What are the key properties of 1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone?
1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone has a molecular weight of 302.24 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 63846149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).