2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine

C14H18ClN3S — CID 107297282

IUPAC2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(CC3CCSC3)c2n1
InChIInChI=1S/C14H18ClN3S/c1-10-2-3-12-14(16-10)18(13(17-12)4-6-15)8-11-5-7-19-9-11/h2-3,11H,4-9H2,1H3
InChIKeyNRSFTAORHKYGGP-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.27
Rot. Bonds4

About 2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine

2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 107297282) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID107297282
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCCl)n(CC3CCSC3)c2n1
InChIInChI=1S/C14H18ClN3S/c1-10-2-3-12-14(16-10)18(13(17-12)4-6-15)8-11-5-7-19-9-11/h2-3,11H,4-9H2,1H3
InChIKeyNRSFTAORHKYGGP-UHFFFAOYSA-N
XLogP3.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.27
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

2-(2-chloroethyl)-5-methyl-3-[(3-methylcyclopentyl)methyl]imidazo[4,5-b]pyridine
CID 107414374
2-(2-chloroethyl)-3-(2,2-dimethylpropyl)-5-methylimidazo[4,5-b]pyridine
CID 81135885
2-(2-chloroethyl)-3-[(1-ethylcyclopropyl)methyl]-5-methylimidazo[4,5-b]pyridine
CID 114101222
2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136393
2-[3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridin-2-yl]ethanol
CID 117159822
2-(2-chloroethyl)-3-cycloheptyl-5-methylimidazo[4,5-b]pyridine
CID 81135670
2-(2-chloroethyl)-5-methoxy-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 115323175
2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine
CID 81139474
2-(2-chloroethyl)-5-methyl-3-(2-methylsulfonylethyl)imidazo[4,5-b]pyridine
CID 81135399
5-[[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-4-methyl-1,3-thiazole
CID 81135622
2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136240
ethyl 2-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]acetate
CID 81136384

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine (CID 107297282) is 2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine is Cc1ccc2nc(CCCl)n(CC3CCSC3)c2n1.
What is the InChIKey of 2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is NRSFTAORHKYGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-10-2-3-12-14(16-10)18(13(17-12)4-6-15)8-11-5-7-19-9-11/h2-3,11H,4-9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine has a molecular weight of 295.84 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 107297282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).