2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one

C13H19BrN2OS — CID 54866261

IUPAC2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one
SMILESCC(NCc1csc(Br)c1)C(=O)N1CCCCC1
InChIInChI=1S/C13H19BrN2OS/c1-10(13(17)16-5-3-2-4-6-16)15-8-11-7-12(14)18-9-11/h7,9-10,15H,2-6,8H2,1H3
InChIKeyWSXSRJCDYJRPGV-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.00
Rot. Bonds4

About 2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one

2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one (PubChem CID 54866261) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one
PubChem CID54866261
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one
SMILESCC(NCc1csc(Br)c1)C(=O)N1CCCCC1
InChIInChI=1S/C13H19BrN2OS/c1-10(13(17)16-5-3-2-4-6-16)15-8-11-7-12(14)18-9-11/h7,9-10,15H,2-6,8H2,1H3
InChIKeyWSXSRJCDYJRPGV-UHFFFAOYSA-N
XLogP3.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromothiophen-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 54866286
2-[(3-bromophenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931628
2-[(5-bromo-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 104797141
N-[(5-bromothiophen-3-yl)methyl]propan-2-amine
CID 43431930
5-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]thiophene-3-carboxamide
CID 79614623
N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 78971404
N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide
CID 79152022
1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one
CID 60677398
5-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552920
2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-N-propan-2-ylacetamide
CID 43402044
2-[(3-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615288
2-[(4-methylsulfanylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931631

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one (CID 54866261) is 2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one is CC(NCc1csc(Br)c1)C(=O)N1CCCCC1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is WSXSRJCDYJRPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-10(13(17)16-5-3-2-4-6-16)15-8-11-7-12(14)18-9-11/h7,9-10,15H,2-6,8H2,1H3.
What are the key properties of 2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one?
2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 331.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 54866261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).