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

C13H18Br2N2OS — CID 78968328

IUPAC(4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
SMILESCN(C)CC1CCN(C(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H18Br2N2OS/c1-16(2)8-9-3-5-17(6-4-9)13(18)11-7-10(14)12(15)19-11/h7,9H,3-6,8H2,1-2H3
InChIKeyZTMDCIAWGJGFNJ-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.69
Rot. Bonds3

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

(4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone (PubChem CID 78968328) has the molecular formula C13H18Br2N2OS and a molecular weight of 410.18 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
PubChem CID78968328
Molecular FormulaC13H18Br2N2OS
Molecular Weight410.18 g/mol
Exact Mass407.95
IUPAC Name(4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
SMILESCN(C)CC1CCN(C(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H18Br2N2OS/c1-16(2)8-9-3-5-17(6-4-9)13(18)11-7-10(14)12(15)19-11/h7,9H,3-6,8H2,1-2H3
InChIKeyZTMDCIAWGJGFNJ-UHFFFAOYSA-N
XLogP3.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80552409
[4-(2-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537560
4,5-dibromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide
CID 78929380
(4,5-dibromothiophen-2-yl)-(4-methoxypiperidin-1-yl)methanone
CID 47131293
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79036661
4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 78942000
[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537973
(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030031
(4,5-dibromothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678693
(4,5-dibromothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900858
N-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 112723098
(4,5-dibromothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43390963

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone (CID 78968328) is (4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone is CN(C)CC1CCN(C(=O)c2cc(Br)c(Br)s2)CC1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is ZTMDCIAWGJGFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2OS/c1-16(2)8-9-3-5-17(6-4-9)13(18)11-7-10(14)12(15)19-11/h7,9H,3-6,8H2,1-2H3.
What are the key properties of (4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 410.18 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 78968328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).