1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone

C13H17Br2NOS — CID 43227848

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(CC(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C13H17Br2NOS/c1-8-3-9(2)6-16(5-8)7-11(17)10-4-12(14)18-13(10)15/h4,8-9H,3,5-7H2,1-2H3
InChIKeyTYULDYQVYUZOIZ-UHFFFAOYSA-N
MW395.16 g/mol
LogP4.43
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 43227848) has the molecular formula C13H17Br2NOS and a molecular weight of 395.16 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID43227848
Molecular FormulaC13H17Br2NOS
Molecular Weight395.16 g/mol
Exact Mass392.94
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(CC(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C13H17Br2NOS/c1-8-3-9(2)6-16(5-8)7-11(17)10-4-12(14)18-13(10)15/h4,8-9H,3,5-7H2,1-2H3
InChIKeyTYULDYQVYUZOIZ-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone (CID 43227848) is 1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(CC(=O)c2cc(Br)sc2Br)C1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is TYULDYQVYUZOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NOS/c1-8-3-9(2)6-16(5-8)7-11(17)10-4-12(14)18-13(10)15/h4,8-9H,3,5-7H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 395.16 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 43227848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).