4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide

C12H14ClN3OS — CID 113480268

IUPAC4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide
SMILESO=S1CCC(n2c(CCl)nc3cccnc32)CC1
InChIInChI=1S/C12H14ClN3OS/c13-8-11-15-10-2-1-5-14-12(10)16(11)9-3-6-18(17)7-4-9/h1-2,5,9H,3-4,6-8H2
InChIKeyIMDXEIUAJWHKHF-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.25
Rot. Bonds2

About 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide

4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide (PubChem CID 113480268) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide.

Molecular Properties

Compound Name4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide
PubChem CID113480268
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide
SMILESO=S1CCC(n2c(CCl)nc3cccnc32)CC1
InChIInChI=1S/C12H14ClN3OS/c13-8-11-15-10-2-1-5-14-12(10)16(11)9-3-6-18(17)7-4-9/h1-2,5,9H,3-4,6-8H2
InChIKeyIMDXEIUAJWHKHF-UHFFFAOYSA-N
XLogP2.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.25
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-(chloromethyl)-3-(4-ethylcyclohexyl)imidazo[4,5-b]pyridine
CID 79294728
3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79294395
3-[(3R)-1-benzylpiperidin-3-yl]-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 97166664
(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methanamine
CID 82474489
3-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-1-methylpiperidine-2,6-dione
CID 79294258
4-(2-ethylimidazo[4,5-b]pyridin-3-yl)thiane 1,1-dioxide
CID 117165614
4-[(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117161703
2-(chloromethyl)-3-(cyclopropylmethyl)imidazo[4,5-b]pyridine
CID 69065688
2-(3-cycloheptylimidazo[4,5-b]pyridin-2-yl)ethanamine
CID 82483690
3-(1-methylpiperidin-4-yl)-2-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 117165622
2-(chloromethyl)-3-(3,4-dihydro-2H-chromen-4-yl)imidazo[4,5-b]pyridine
CID 79274371
ethyl 2-(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)acetate
CID 79474872

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide?
The IUPAC name of 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide (CID 113480268) is 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide.
What is the SMILES notation for 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide?
The canonical SMILES for 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide is O=S1CCC(n2c(CCl)nc3cccnc32)CC1.
What is the InChIKey of 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide?
The InChIKey is IMDXEIUAJWHKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c13-8-11-15-10-2-1-5-14-12(10)16(11)9-3-6-18(17)7-4-9/h1-2,5,9H,3-4,6-8H2.
What are the key properties of 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide?
4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide has a molecular weight of 283.78 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]thiane 1-oxide is sourced from PubChem (CID 113480268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).