1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine

C13H21BrN2S — CID 171272792

IUPAC1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine
SMILESCC(C)(C)[C@@H](c1cc(Br)cs1)N1CCNCC1
InChIInChI=1S/C13H21BrN2S/c1-13(2,3)12(11-8-10(14)9-17-11)16-6-4-15-5-7-16/h8-9,12,15H,4-7H2,1-3H3/t12-/m1/s1
InChIKeyXESWESSZHDPZNJ-GFCCVEGCSA-N
MW317.30 g/mol
LogP3.50
Rot. Bonds2

About 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine

1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine (PubChem CID 171272792) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine
PubChem CID171272792
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine
SMILESCC(C)(C)[C@@H](c1cc(Br)cs1)N1CCNCC1
InChIInChI=1S/C13H21BrN2S/c1-13(2,3)12(11-8-10(14)9-17-11)16-6-4-15-5-7-16/h8-9,12,15H,4-7H2,1-3H3/t12-/m1/s1
InChIKeyXESWESSZHDPZNJ-GFCCVEGCSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3,5-dibromophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295363
1-(4-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-amine
CID 116946814
1-[(1R)-1-(4-bromothiophen-2-yl)propyl]piperazine
CID 95490471
1-[(1S)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171276834
1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-difluoroethyl]piperazine
CID 131429782
1-[(1R)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine
CID 171303292
1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride
CID 171272791
1-[(1S)-1-(3-bromophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273335
4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171285517
1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302329
1-[(1S)-1-(3,5-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277274
2,6-dibromo-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171286577

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine (CID 171272792) is 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine is CC(C)(C)[C@@H](c1cc(Br)cs1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine?
The InChIKey is XESWESSZHDPZNJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-13(2,3)12(11-8-10(14)9-17-11)16-6-4-15-5-7-16/h8-9,12,15H,4-7H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine?
1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine has a molecular weight of 317.30 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine is sourced from PubChem (CID 171272792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).