1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone

C13H19BrN2OS — CID 115276667

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone
SMILESCC1(C)CN(C(=O)Cc2cc(Br)cs2)CCC1N
InChIInChI=1S/C13H19BrN2OS/c1-13(2)8-16(4-3-11(13)15)12(17)6-10-5-9(14)7-18-10/h5,7,11H,3-4,6,8,15H2,1-2H3
InChIKeyZAGIOUFCFMGBRJ-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.64
Rot. Bonds2

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone (PubChem CID 115276667) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone
PubChem CID115276667
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone
SMILESCC1(C)CN(C(=O)Cc2cc(Br)cs2)CCC1N
InChIInChI=1S/C13H19BrN2OS/c1-13(2)8-16(4-3-11(13)15)12(17)6-10-5-9(14)7-18-10/h5,7,11H,3-4,6,8,15H2,1-2H3
InChIKeyZAGIOUFCFMGBRJ-UHFFFAOYSA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone (CID 115276667) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone is CC1(C)CN(C(=O)Cc2cc(Br)cs2)CCC1N.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone?
The InChIKey is ZAGIOUFCFMGBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-13(2)8-16(4-3-11(13)15)12(17)6-10-5-9(14)7-18-10/h5,7,11H,3-4,6,8,15H2,1-2H3.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone has a molecular weight of 331.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 115276667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).