4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine

C13H16BrN3S — CID 107083855

IUPAC4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine
SMILESCC1CSCCN1c1nc2ccccn2c1CBr
InChIInChI=1S/C13H16BrN3S/c1-10-9-18-7-6-16(10)13-11(8-14)17-5-3-2-4-12(17)15-13/h2-5,10H,6-9H2,1H3
InChIKeyXCYDABNGOINXLZ-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.17
Rot. Bonds2

About 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine

4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine (PubChem CID 107083855) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine.

Molecular Properties

Compound Name4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine
PubChem CID107083855
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine
SMILESCC1CSCCN1c1nc2ccccn2c1CBr
InChIInChI=1S/C13H16BrN3S/c1-10-9-18-7-6-16(10)13-11(8-14)17-5-3-2-4-12(17)15-13/h2-5,10H,6-9H2,1H3
InChIKeyXCYDABNGOINXLZ-UHFFFAOYSA-N
XLogP3.17
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-2-(2-methylpyrrolidin-1-yl)imidazo[1,2-a]pyridine
CID 107080729
4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 107085444
3-(chloromethyl)-2-(2-methylpyrrolidin-1-yl)imidazo[1,2-a]pyridine
CID 54882666
3-(bromomethyl)-2-(3,4-dimethylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 107083505
1-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-N,N-dimethylpiperidin-4-amine
CID 107080536
3-(bromomethyl)-2-(4-methylsulfanylpiperidin-1-yl)imidazo[1,2-a]pyridine
CID 114237430
3-(bromomethyl)-2-(4-methoxypiperidin-1-yl)imidazo[1,2-a]pyridine
CID 107080186
4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-2-methyl-1,4-oxazepane
CID 107082957
3-(bromomethyl)-2-(4-methyl-1,4-diazepan-1-yl)imidazo[1,2-a]pyridine
CID 107079661
3-(bromomethyl)-2-(4-ethoxypiperidin-1-yl)imidazo[1,2-a]pyridine
CID 107080810
3-(bromomethyl)-2-[4-(cyclopropylmethyl)piperazin-1-yl]imidazo[1,2-a]pyridine
CID 107081425
3-(chloromethyl)-2-(3,4-dimethylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 55217934

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine?
The IUPAC name of 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine (CID 107083855) is 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine.
What is the SMILES notation for 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine?
The canonical SMILES for 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine is CC1CSCCN1c1nc2ccccn2c1CBr.
What is the InChIKey of 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine?
The InChIKey is XCYDABNGOINXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-10-9-18-7-6-16(10)13-11(8-14)17-5-3-2-4-12(17)15-13/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine?
4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine has a molecular weight of 326.26 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylthiomorpholine is sourced from PubChem (CID 107083855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).