2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole

C14H17BrN2S — CID 114682379

IUPAC2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
SMILESCC1CN(Cc2nc3ccccc3s2)CCC1Br
InChIInChI=1S/C14H17BrN2S/c1-10-8-17(7-6-11(10)15)9-14-16-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9H2,1H3
InChIKeyZZAUMQYZMIKRNF-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.90
Rot. Bonds2

About 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole

2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole (PubChem CID 114682379) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
PubChem CID114682379
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
SMILESCC1CN(Cc2nc3ccccc3s2)CCC1Br
InChIInChI=1S/C14H17BrN2S/c1-10-8-17(7-6-11(10)15)9-14-16-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9H2,1H3
InChIKeyZZAUMQYZMIKRNF-UHFFFAOYSA-N
XLogP3.90
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
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

2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914687
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
CID 104631235
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[(4-pyrazolidin-3-ylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 52991413
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 55512165

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole (CID 114682379) is 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole is CC1CN(Cc2nc3ccccc3s2)CCC1Br.
What is the InChIKey of 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is ZZAUMQYZMIKRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-10-8-17(7-6-11(10)15)9-14-16-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole?
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 325.28 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 114682379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).