(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone

C12H16Br2N2OS — CID 80537519

IUPAC(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCCN1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H16Br2N2OS/c1-15-7-8-4-2-3-5-16(8)12(17)10-6-9(13)11(14)18-10/h6,8,15H,2-5,7H2,1H3
InChIKeyWXPZAGNXRZEPJA-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.49
Rot. Bonds3

About (4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone

(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 80537519) has the molecular formula C12H16Br2N2OS and a molecular weight of 396.15 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID80537519
Molecular FormulaC12H16Br2N2OS
Molecular Weight396.15 g/mol
Exact Mass393.94
IUPAC Name(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCCN1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H16Br2N2OS/c1-15-7-8-4-2-3-5-16(8)12(17)10-6-9(13)11(14)18-10/h6,8,15H,2-5,7H2,1H3
InChIKeyWXPZAGNXRZEPJA-UHFFFAOYSA-N
XLogP3.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
CID 62217815
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 55168737
(3,5-dihydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107704932
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111
(4-bromo-1-methylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81485094
(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113396869
[2-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 63249644
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 103807648
[2-(methylaminomethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79808516
(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484404
(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124677503

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone (CID 80537519) is (4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCCCN1C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is WXPZAGNXRZEPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2OS/c1-15-7-8-4-2-3-5-16(8)12(17)10-6-9(13)11(14)18-10/h6,8,15H,2-5,7H2,1H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 396.15 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 80537519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).