1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine

C14H22BrN3S — CID 120968136

IUPAC1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine
SMILESCc1cc(CN2CCC(N3CCNCC3)C2)sc1Br
InChIInChI=1S/C14H22BrN3S/c1-11-8-13(19-14(11)15)10-17-5-2-12(9-17)18-6-3-16-4-7-18/h8,12,16H,2-7,9-10H2,1H3
InChIKeyRWJYUJXCOYSBGV-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.30
Rot. Bonds3

About 1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine

1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine (PubChem CID 120968136) has the molecular formula C14H22BrN3S and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine
PubChem CID120968136
Molecular FormulaC14H22BrN3S
Molecular Weight344.32 g/mol
Exact Mass343.07
IUPAC Name1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine
SMILESCc1cc(CN2CCC(N3CCNCC3)C2)sc1Br
InChIInChI=1S/C14H22BrN3S/c1-11-8-13(19-14(11)15)10-17-5-2-12(9-17)18-6-3-16-4-7-18/h8,12,16H,2-7,9-10H2,1H3
InChIKeyRWJYUJXCOYSBGV-UHFFFAOYSA-N
XLogP2.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 103882978
2-methyl-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 120967694
1-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968440
2-cyclopentyl-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 120967862
1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967858
6-bromo-8-methyl-3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine
CID 120968560
1-[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968218
4-methyl-2-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 120967611
1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967554
1-[1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-yl]piperazine
CID 120967450
1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332
4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
CID 120967778

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine (CID 120968136) is 1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine is Cc1cc(CN2CCC(N3CCNCC3)C2)sc1Br.
What is the InChIKey of 1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine?
The InChIKey is RWJYUJXCOYSBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3S/c1-11-8-13(19-14(11)15)10-17-5-2-12(9-17)18-6-3-16-4-7-18/h8,12,16H,2-7,9-10H2,1H3.
What are the key properties of 1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine?
1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine has a molecular weight of 344.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 120968136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).