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

C13H18Br2N2OS — CID 80552409

IUPAC(4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
SMILESCCNCC1CCN(C(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H18Br2N2OS/c1-2-16-8-9-3-5-17(6-4-9)13(18)11-7-10(14)12(15)19-11/h7,9,16H,2-6,8H2,1H3
InChIKeyNCOHOICGYXDECX-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.73
Rot. Bonds4

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

(4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone (PubChem CID 80552409) has the molecular formula C13H18Br2N2OS and a molecular weight of 410.18 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
PubChem CID80552409
Molecular FormulaC13H18Br2N2OS
Molecular Weight410.18 g/mol
Exact Mass407.95
IUPAC Name(4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
SMILESCCNCC1CCN(C(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H18Br2N2OS/c1-2-16-8-9-3-5-17(6-4-9)13(18)11-7-10(14)12(15)19-11/h7,9,16H,2-6,8H2,1H3
InChIKeyNCOHOICGYXDECX-UHFFFAOYSA-N
XLogP3.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 78968328
[4-(2-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537560
(4,5-dibromothiophen-2-yl)-(4-methoxypiperidin-1-yl)methanone
CID 47131293
[4-(ethylaminomethyl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
CID 119645835
[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537973
N-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 112723098
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79036661
[4-(ethylaminomethyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 80550728
(4-bromophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551597
(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030031
2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813685
[4-(ethylaminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone
CID 119647261

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone (CID 80552409) is (4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone is CCNCC1CCN(C(=O)c2cc(Br)c(Br)s2)CC1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is NCOHOICGYXDECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2OS/c1-2-16-8-9-3-5-17(6-4-9)13(18)11-7-10(14)12(15)19-11/h7,9,16H,2-6,8H2,1H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 410.18 g/mol, XLogP of 3.73, 4 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)-[4-(ethylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 80552409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).