4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one

C13H20BrN3OS — CID 63594551

IUPAC4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one
SMILESCCC(N)C(c1cc(Br)cs1)N1CCNC(=O)C1C
InChIInChI=1S/C13H20BrN3OS/c1-3-10(15)12(11-6-9(14)7-19-11)17-5-4-16-13(18)8(17)2/h6-8,10,12H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyDEVZWDMXGASBMN-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.11
Rot. Bonds4

About 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one

4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one (PubChem CID 63594551) has the molecular formula C13H20BrN3OS and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one
PubChem CID63594551
Molecular FormulaC13H20BrN3OS
Molecular Weight346.29 g/mol
Exact Mass345.05
IUPAC Name4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one
SMILESCCC(N)C(c1cc(Br)cs1)N1CCNC(=O)C1C
InChIInChI=1S/C13H20BrN3OS/c1-3-10(15)12(11-6-9(14)7-19-11)17-5-4-16-13(18)8(17)2/h6-8,10,12H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyDEVZWDMXGASBMN-UHFFFAOYSA-N
XLogP2.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
CID 114537167
1-(4-bromothiophen-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]butan-2-amine
CID 104957855
1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine
CID 63624050
[1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol
CID 116634116
1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine
CID 62774399
1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrrolidin-3-ol
CID 62941141
4-(2-amino-1-thiophen-3-ylethyl)-3-methylpiperazin-2-one
CID 63595243
(3R)-3-methyl-4-propan-2-ylpiperazin-2-one
CID 176773649
4-(2-amino-1-pyridin-2-ylpropyl)-3-methylpiperazin-2-one
CID 63594897
1-[(1R)-1-(4-bromothiophen-2-yl)propyl]piperazine
CID 95490471
[4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114776331
1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one
CID 55134307

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one (CID 63594551) is 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one is CCC(N)C(c1cc(Br)cs1)N1CCNC(=O)C1C.
What is the InChIKey of 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one?
The InChIKey is DEVZWDMXGASBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS/c1-3-10(15)12(11-6-9(14)7-19-11)17-5-4-16-13(18)8(17)2/h6-8,10,12H,3-5,15H2,1-2H3,(H,16,18).
What are the key properties of 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one?
4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one has a molecular weight of 346.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(4-bromothiophen-2-yl)butyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63594551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).