2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole

C13H20BrN3S — CID 65009413

IUPAC2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole
SMILESBrCC1(CN2CCN(c3nccs3)CC2)CCC1
InChIInChI=1S/C13H20BrN3S/c14-10-13(2-1-3-13)11-16-5-7-17(8-6-16)12-15-4-9-18-12/h4,9H,1-3,5-8,10-11H2
InChIKeyZAISNWSFUPCUOT-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.83
Rot. Bonds4

About 2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole

2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 65009413) has the molecular formula C13H20BrN3S and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole
PubChem CID65009413
Molecular FormulaC13H20BrN3S
Molecular Weight330.30 g/mol
Exact Mass329.06
IUPAC Name2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole
SMILESBrCC1(CN2CCN(c3nccs3)CC2)CCC1
InChIInChI=1S/C13H20BrN3S/c14-10-13(2-1-3-13)11-16-5-7-17(8-6-16)12-15-4-9-18-12/h4,9H,1-3,5-8,10-11H2
InChIKeyZAISNWSFUPCUOT-UHFFFAOYSA-N
XLogP2.83
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
2-[4-[(2-methylpiperidin-2-yl)methyl]piperazin-1-yl]-1,3-thiazole
CID 104594689
ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882
2-[4-(3-chloropropyl)piperazin-1-yl]-1,3-thiazole
CID 15743929
3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid
CID 62270280
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-1,3-thiazole
CID 134001056
[1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cycloheptyl]methanamine
CID 24698429
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
2-(4-methylidenepiperidin-1-yl)-1,3-thiazole
CID 55250932
N-methyl-1-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methanamine
CID 62425656
actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide
CID 158755114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole (CID 65009413) is 2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole is BrCC1(CN2CCN(c3nccs3)CC2)CCC1.
What is the InChIKey of 2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is ZAISNWSFUPCUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S/c14-10-13(2-1-3-13)11-16-5-7-17(8-6-16)12-15-4-9-18-12/h4,9H,1-3,5-8,10-11H2.
What are the key properties of 2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole?
2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 330.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 65009413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).