2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide

C13H20BrN3OS — CID 51079531

IUPAC2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(Cc2csc(Br)c2)CC1
InChIInChI=1S/C13H20BrN3OS/c1-15(2)13(18)9-17-5-3-16(4-6-17)8-11-7-12(14)19-10-11/h7,10H,3-6,8-9H2,1-2H3
InChIKeyLQUZAHSAPPRFDU-UHFFFAOYSA-N
MW346.29 g/mol
LogP1.72
Rot. Bonds4

About 2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 51079531) has the molecular formula C13H20BrN3OS and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID51079531
Molecular FormulaC13H20BrN3OS
Molecular Weight346.29 g/mol
Exact Mass345.05
IUPAC Name2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(Cc2csc(Br)c2)CC1
InChIInChI=1S/C13H20BrN3OS/c1-15(2)13(18)9-17-5-3-16(4-6-17)8-11-7-12(14)19-10-11/h7,10H,3-6,8-9H2,1-2H3
InChIKeyLQUZAHSAPPRFDU-UHFFFAOYSA-N
XLogP1.72
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 51079531) is 2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCN(Cc2csc(Br)c2)CC1.
What is the InChIKey of 2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is LQUZAHSAPPRFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS/c1-15(2)13(18)9-17-5-3-16(4-6-17)8-11-7-12(14)19-10-11/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 346.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-3-yl)methyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 51079531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).