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

C10H15BrN2S — CID 80680098

IUPAC2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(CN2CCCC(Br)C2)n1
InChIInChI=1S/C10H15BrN2S/c1-8-7-14-10(12-8)6-13-4-2-3-9(11)5-13/h7,9H,2-6H2,1H3
InChIKeyUKXUHNQBQWDAES-UHFFFAOYSA-N
MW275.21 g/mol
LogP2.81
Rot. Bonds2

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

2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole (PubChem CID 80680098) has the molecular formula C10H15BrN2S and a molecular weight of 275.21 g/mol. Its IUPAC name is 2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole
PubChem CID80680098
Molecular FormulaC10H15BrN2S
Molecular Weight275.21 g/mol
Exact Mass274.01
IUPAC Name2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(CN2CCCC(Br)C2)n1
InChIInChI=1S/C10H15BrN2S/c1-8-7-14-10(12-8)6-13-4-2-3-9(11)5-13/h7,9H,2-6H2,1H3
InChIKeyUKXUHNQBQWDAES-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-methyl-1,3-thiazole
CID 115314298
4-methyl-2-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 120967611
2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole
CID 126422753
3-bromo-1-[(2,4,6-trimethylphenyl)methyl]piperidine
CID 80680558
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-3-ol
CID 61435144
5-N-[(4S)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine
CID 129331643
1-cyclopropyl-N-methyl-N-[[(2S)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]methyl]methanamine
CID 129343555
N-methyl-1-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 82193978
formic acid;N-methyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
CID 154912238
4-methyl-2-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 91832296
2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile
CID 82515543
2-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)-4-methyl-1,3-thiazole;dihydrochloride
CID 154902980

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole (CID 80680098) is 2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole is Cc1csc(CN2CCCC(Br)C2)n1.
What is the InChIKey of 2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole?
The InChIKey is UKXUHNQBQWDAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S/c1-8-7-14-10(12-8)6-13-4-2-3-9(11)5-13/h7,9H,2-6H2,1H3.
What are the key properties of 2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole?
2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole has a molecular weight of 275.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 80680098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).