2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole

C14H17BrN2S — CID 104632056

IUPAC2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
SMILESBrCC1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C14H17BrN2S/c15-8-11-4-3-7-17(9-11)10-14-16-12-5-1-2-6-13(12)18-14/h1-2,5-6,11H,3-4,7-10H2
InChIKeyREAHEDGMFKZGBI-UHFFFAOYSA-N
MW325.27 g/mol
LogP3.90
Rot. Bonds3

About 2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole

2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 104632056) has the molecular formula C14H17BrN2S and a molecular weight of 325.27 g/mol. Its IUPAC name is 2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
PubChem CID104632056
Molecular FormulaC14H17BrN2S
Molecular Weight325.27 g/mol
Exact Mass324.03
IUPAC Name2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
SMILESBrCC1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C14H17BrN2S/c15-8-11-4-3-7-17(9-11)10-14-16-12-5-1-2-6-13(12)18-14/h1-2,5-6,11H,3-4,7-10H2
InChIKeyREAHEDGMFKZGBI-UHFFFAOYSA-N
XLogP3.90
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914687
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
CID 104631235
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
1-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]imidazolidin-2-one
CID 95585798
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45188405
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide
CID 94810927
2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126432836

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole (CID 104632056) is 2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole is BrCC1CCCN(Cc2nc3ccccc3s2)C1.
What is the InChIKey of 2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is REAHEDGMFKZGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c15-8-11-4-3-7-17(9-11)10-14-16-12-5-1-2-6-13(12)18-14/h1-2,5-6,11H,3-4,7-10H2.
What are the key properties of 2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole?
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 325.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 104632056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).