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

C10H15BrN2S — CID 80668941

IUPAC2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCC(CBr)CC2)n1
InChIInChI=1S/C10H15BrN2S/c1-8-7-14-10(12-8)13-4-2-9(6-11)3-5-13/h7,9H,2-6H2,1H3
InChIKeyVSIWOBUIMWMIKB-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.06
Rot. Bonds2

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

2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole (PubChem CID 80668941) has the molecular formula C10H15BrN2S and a molecular weight of 275.21 g/mol. Its IUPAC name is 2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole
PubChem CID80668941
Molecular FormulaC10H15BrN2S
Molecular Weight275.21 g/mol
Exact Mass274.01
IUPAC Name2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCC(CBr)CC2)n1
InChIInChI=1S/C10H15BrN2S/c1-8-7-14-10(12-8)13-4-2-9(6-11)3-5-13/h7,9H,2-6H2,1H3
InChIKeyVSIWOBUIMWMIKB-UHFFFAOYSA-N
XLogP3.06
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole (CID 80668941) is 2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole is Cc1csc(N2CCC(CBr)CC2)n1.
What is the InChIKey of 2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole?
The InChIKey is VSIWOBUIMWMIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S/c1-8-7-14-10(12-8)13-4-2-9(6-11)3-5-13/h7,9H,2-6H2,1H3.
What are the key properties of 2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole?
2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole has a molecular weight of 275.21 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)piperidin-1-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 80668941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).