N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide

C13H20BrN3OS — CID 71877508

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide
SMILESCC1CN(C)CCN1CC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C13H20BrN3OS/c1-10-7-16(2)3-4-17(10)8-13(18)15-6-12-5-11(14)9-19-12/h5,9-10H,3-4,6-8H2,1-2H3,(H,15,18)
InChIKeyZNJJQCNNOQBBKT-UHFFFAOYSA-N
MW346.29 g/mol
LogP1.76
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide

N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide (PubChem CID 71877508) has the molecular formula C13H20BrN3OS and a molecular weight of 346.29 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide
PubChem CID71877508
Molecular FormulaC13H20BrN3OS
Molecular Weight346.29 g/mol
Exact Mass345.05
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide
SMILESCC1CN(C)CCN1CC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C13H20BrN3OS/c1-10-7-16(2)3-4-17(10)8-13(18)15-6-12-5-11(14)9-19-12/h5,9-10H,3-4,6-8H2,1-2H3,(H,15,18)
InChIKeyZNJJQCNNOQBBKT-UHFFFAOYSA-N
XLogP1.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide (CID 71877508) is N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide is CC1CN(C)CCN1CC(=O)NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide?
The InChIKey is ZNJJQCNNOQBBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS/c1-10-7-16(2)3-4-17(10)8-13(18)15-6-12-5-11(14)9-19-12/h5,9-10H,3-4,6-8H2,1-2H3,(H,15,18).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide?
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide has a molecular weight of 346.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide is sourced from PubChem (CID 71877508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).