4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane

C13H18BrN3OS — CID 114218572

IUPAC4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane
SMILESCCC1CN(c2nc3sccn3c2CBr)CCCO1
InChIInChI=1S/C13H18BrN3OS/c1-2-10-9-16(4-3-6-18-10)12-11(8-14)17-5-7-19-13(17)15-12/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyQZVNVNVJVXBAOB-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.30
Rot. Bonds3

About 4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane

4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane (PubChem CID 114218572) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane
PubChem CID114218572
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane
SMILESCCC1CN(c2nc3sccn3c2CBr)CCCO1
InChIInChI=1S/C13H18BrN3OS/c1-2-10-9-16(4-3-6-18-10)12-11(8-14)17-5-7-19-13(17)15-12/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyQZVNVNVJVXBAOB-UHFFFAOYSA-N
XLogP3.30
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethylmorpholine
CID 107080327
4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane
CID 62972339
1-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-N,N-dimethylpiperidin-3-amine
CID 107084284
5-(bromomethyl)-6-[3-(methoxymethyl)pyrrolidin-1-yl]imidazo[2,1-b][1,3]thiazole
CID 107084069
4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-thiazinane 1,1-dioxide
CID 107080490
5-(chloromethyl)-6-(3-methoxypiperidin-1-yl)imidazo[2,1-b][1,3]thiazole
CID 102965868
4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane
CID 107082957
N-[[6-(3-ethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]cyclopropanamine
CID 43584762
5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole
CID 63623554
5-(chloromethyl)-6-(3-phenylpyrrolidin-1-yl)imidazo[2,1-b][1,3]thiazole
CID 62131580
1-[6-(1,4-oxazepan-4-yl)imidazo[2,1-b][1,3]thiazol-5-yl]butan-2-amine
CID 63794903
N-methyl-1-(6-pyrrolidin-1-ylimidazo[2,1-b][1,3]thiazol-5-yl)methanamine
CID 43476211

Frequently Asked Questions

What is the IUPAC name of 4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane?
The IUPAC name of 4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane (CID 114218572) is 4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane.
What is the SMILES notation for 4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane?
The canonical SMILES for 4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane is CCC1CN(c2nc3sccn3c2CBr)CCCO1.
What is the InChIKey of 4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane?
The InChIKey is QZVNVNVJVXBAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-2-10-9-16(4-3-6-18-10)12-11(8-14)17-5-7-19-13(17)15-12/h5,7,10H,2-4,6,8-9H2,1H3.
What are the key properties of 4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane?
4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane has a molecular weight of 344.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(bromomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-ethyl-1,4-oxazepane is sourced from PubChem (CID 114218572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).