[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone

C12H16Br2N2OS — CID 114021489

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESNCCC1CCCN(C(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C12H16Br2N2OS/c13-10-6-9(11(14)18-10)12(17)16-5-1-2-8(7-16)3-4-15/h6,8H,1-5,7,15H2
InChIKeyDOMAEAYHEAPNTN-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.47
Rot. Bonds3

About [3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone

[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone (PubChem CID 114021489) has the molecular formula C12H16Br2N2OS and a molecular weight of 396.15 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
PubChem CID114021489
Molecular FormulaC12H16Br2N2OS
Molecular Weight396.15 g/mol
Exact Mass393.94
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESNCCC1CCCN(C(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C12H16Br2N2OS/c13-10-6-9(11(14)18-10)12(17)16-5-1-2-8(7-16)3-4-15/h6,8H,1-5,7,15H2
InChIKeyDOMAEAYHEAPNTN-UHFFFAOYSA-N
XLogP3.47
TPSA46.33 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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 103805957
[3-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 120727640
(2,5-dibromothiophen-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492230
[3-(2-aminoethyl)piperidin-1-yl]-(4-bromophenyl)methanone;hydrochloride
CID 120727628
[3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone
CID 82771490
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 65238887
(2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113265618
[3-(2-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 120727536
[3-(2-aminoethyl)piperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 63765932
(2,5-dibromothiophen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103745564
[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 120727748
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone (CID 114021489) is [3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone is NCCC1CCCN(C(=O)c2cc(Br)sc2Br)C1.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The InChIKey is DOMAEAYHEAPNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2OS/c13-10-6-9(11(14)18-10)12(17)16-5-1-2-8(7-16)3-4-15/h6,8H,1-5,7,15H2.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone has a molecular weight of 396.15 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone is sourced from PubChem (CID 114021489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).