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

C12H16Br2N2OS — CID 80537973

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C12H16Br2N2OS/c1-7(15)8-2-4-16(5-3-8)12(17)10-6-9(13)11(14)18-10/h6-8H,2-5,15H2,1H3
InChIKeyRVIINDRTBKZCAG-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.47
Rot. Bonds2

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

[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone (PubChem CID 80537973) has the molecular formula C12H16Br2N2OS and a molecular weight of 396.15 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
PubChem CID80537973
Molecular FormulaC12H16Br2N2OS
Molecular Weight396.15 g/mol
Exact Mass393.94
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
SMILESCC(N)C1CCN(C(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C12H16Br2N2OS/c1-7(15)8-2-4-16(5-3-8)12(17)10-6-9(13)11(14)18-10/h6-8H,2-5,15H2,1H3
InChIKeyRVIINDRTBKZCAG-UHFFFAOYSA-N
XLogP3.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537476
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
CID 119520055
(4,5-dibromothiophen-2-yl)-(4-methoxypiperidin-1-yl)methanone
CID 47131293
(4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 78968328
(4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80552409
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79036661
[4-(2-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537560
(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030031
(4,5-dibromothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900858
(4,5-dibromothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678693
N-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 112723098
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2,6-difluorophenyl)methanone;hydrochloride
CID 119517716

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone (CID 80537973) is [4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone is CC(N)C1CCN(C(=O)c2cc(Br)c(Br)s2)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone?
The InChIKey is RVIINDRTBKZCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2OS/c1-7(15)8-2-4-16(5-3-8)12(17)10-6-9(13)11(14)18-10/h6-8H,2-5,15H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone has a molecular weight of 396.15 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone is sourced from PubChem (CID 80537973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).