1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone

C14H21BrN2O2S — CID 43791438

IUPAC1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NC(C)c2sccc2Br)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-10(14-12(15)5-8-20-14)16-11-3-6-17(7-4-11)13(18)9-19-2/h5,8,10-11,16H,3-4,6-7,9H2,1-2H3
InChIKeyYJWZSGYHBUAQIE-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.80
Rot. Bonds5

About 1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone

1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone (PubChem CID 43791438) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone
PubChem CID43791438
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NC(C)c2sccc2Br)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-10(14-12(15)5-8-20-14)16-11-3-6-17(7-4-11)13(18)9-19-2/h5,8,10-11,16H,3-4,6-7,9H2,1-2H3
InChIKeyYJWZSGYHBUAQIE-UHFFFAOYSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone (CID 43791438) is 1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(NC(C)c2sccc2Br)CC1.
What is the InChIKey of 1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is YJWZSGYHBUAQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-10(14-12(15)5-8-20-14)16-11-3-6-17(7-4-11)13(18)9-19-2/h5,8,10-11,16H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone?
1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 361.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 43791438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).