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

C14H17ClN2S — CID 104631990

IUPAC2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
SMILESClCC1CCCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C14H17ClN2S/c15-9-11-5-3-4-8-17(11)10-14-16-12-6-1-2-7-13(12)18-14/h1-2,6-7,11H,3-5,8-10H2
InChIKeyXNQDYOCUELEUHV-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.89
Rot. Bonds3

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

2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole (PubChem CID 104631990) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
PubChem CID104631990
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
SMILESClCC1CCCCN1Cc1nc2ccccc2s1
InChIInChI=1S/C14H17ClN2S/c15-9-11-5-3-4-8-17(11)10-14-16-12-6-1-2-7-13(12)18-14/h1-2,6-7,11H,3-5,8-10H2
InChIKeyXNQDYOCUELEUHV-UHFFFAOYSA-N
XLogP3.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.89
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)pyrrolidin-2-yl]propan-2-ol
CID 115758778
1-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carbonitrile
CID 104631037
1-(1,3-benzothiazol-2-ylmethyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 104631136
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
4-[[2-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63386661
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 78815665
2-(4,7-diazatricyclo[6.2.0.01,4]decan-7-ylmethyl)-1,3-benzothiazole
CID 163732735
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 55104966
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
2-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzothiazole
CID 17481056

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole (CID 104631990) is 2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole is ClCC1CCCCN1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is XNQDYOCUELEUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c15-9-11-5-3-4-8-17(11)10-14-16-12-6-1-2-7-13(12)18-14/h1-2,6-7,11H,3-5,8-10H2.
What are the key properties of 2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole?
2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 280.82 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(chloromethyl)piperidin-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 104631990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).