1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone

C13H18BrClN2O2S — CID 102833978

IUPAC1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NCc2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C13H18BrClN2O2S/c1-19-8-12(18)17-4-2-9(3-5-17)16-7-10-6-11(14)13(15)20-10/h6,9,16H,2-5,7-8H2,1H3
InChIKeyJBAKNZPTOVBVJX-UHFFFAOYSA-N
MW381.72 g/mol
LogP2.89
Rot. Bonds5

About 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone

1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone (PubChem CID 102833978) has the molecular formula C13H18BrClN2O2S and a molecular weight of 381.72 g/mol. Its IUPAC name is 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
PubChem CID102833978
Molecular FormulaC13H18BrClN2O2S
Molecular Weight381.72 g/mol
Exact Mass380.00
IUPAC Name1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NCc2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C13H18BrClN2O2S/c1-19-8-12(18)17-4-2-9(3-5-17)16-7-10-6-11(14)13(15)20-10/h6,9,16H,2-5,7-8H2,1H3
InChIKeyJBAKNZPTOVBVJX-UHFFFAOYSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103527151
1-[4-[(5-ethylthiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 62346804
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053
2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]acetamide
CID 102833952
1-[4-[(4-chlorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 43747533
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]cyclobutanamine
CID 102835424
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-butylpiperidin-4-amine
CID 102834010
1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 114452598
2-methoxy-1-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43747536
1-[4-[(5-iodofuran-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 43791424
2-methoxy-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]ethanone
CID 43747569
tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107241646

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone (CID 102833978) is 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(NCc2cc(Br)c(Cl)s2)CC1.
What is the InChIKey of 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is JBAKNZPTOVBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O2S/c1-19-8-12(18)17-4-2-9(3-5-17)16-7-10-6-11(14)13(15)20-10/h6,9,16H,2-5,7-8H2,1H3.
What are the key properties of 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone?
1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 381.72 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 102833978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).