(4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C14H22BrClN2O2S — CID 119399033

IUPAC(4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2sc(C)c(Br)c2OC)C1.Cl
InChIInChI=1S/C14H21BrN2O2S.ClH/c1-9-11(15)12(19-3)13(20-9)14(18)17-6-4-5-10(8-17)7-16-2;/h10,16H,4-8H2,1-3H3;1H
InChIKeyBTGMYLRLULWVNG-UHFFFAOYSA-N
MW397.77 g/mol
LogP3.32
Rot. Bonds4

About (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

(4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119399033) has the molecular formula C14H22BrClN2O2S and a molecular weight of 397.77 g/mol. Its IUPAC name is (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119399033
Molecular FormulaC14H22BrClN2O2S
Molecular Weight397.77 g/mol
Exact Mass396.03
IUPAC Name(4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2sc(C)c(Br)c2OC)C1.Cl
InChIInChI=1S/C14H21BrN2O2S.ClH/c1-9-11(15)12(19-3)13(20-9)14(18)17-6-4-5-10(8-17)7-16-2;/h10,16H,4-8H2,1-3H3;1H
InChIKeyBTGMYLRLULWVNG-UHFFFAOYSA-N
XLogP3.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

(5-bromothiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206369
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449
1-(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 119166113
(3-bromo-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398712
(2-hydroxy-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205284
(3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119394773
(2-fluoro-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 103804906
[3-(difluoromethoxy)thiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398975
[3-(methylaminomethyl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119398830
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119397988
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398683
3-methoxy-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119395545

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119399033) is (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCCN(C(=O)c2sc(C)c(Br)c2OC)C1.Cl.
What is the InChIKey of (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is BTGMYLRLULWVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S.ClH/c1-9-11(15)12(19-3)13(20-9)14(18)17-6-4-5-10(8-17)7-16-2;/h10,16H,4-8H2,1-3H3;1H.
What are the key properties of (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
(4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 397.77 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methoxy-5-methylthiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119399033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).