3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine

C16H23N3OS — CID 117163856

IUPAC3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESCOCCCn1c(CC2CCCSC2)nc2cccnc21
InChIInChI=1S/C16H23N3OS/c1-20-9-4-8-19-15(11-13-5-3-10-21-12-13)18-14-6-2-7-17-16(14)19/h2,6-7,13H,3-5,8-12H2,1H3
InChIKeyXHNLPEJKMMNGNV-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.15
Rot. Bonds6

About 3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine

3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 117163856) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID117163856
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESCOCCCn1c(CC2CCCSC2)nc2cccnc21
InChIInChI=1S/C16H23N3OS/c1-20-9-4-8-19-15(11-13-5-3-10-21-12-13)18-14-6-2-7-17-16(14)19/h2,6-7,13H,3-5,8-12H2,1H3
InChIKeyXHNLPEJKMMNGNV-UHFFFAOYSA-N
XLogP3.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridin-3-yl]propan-1-ol
CID 117161041
N,N-dimethyl-2-[2-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridin-3-yl]ethanamine
CID 117161453
3-(2-methoxyethyl)-2-(piperidin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117163871
3-cyclopropyl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117164087
3-cyclopentyl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117164099
3-cyclohexyl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117164104
3-(oxan-2-yl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117163961
2-[(1-methylpyrrolidin-2-yl)methyl]-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117163233
3-(3-methoxypropyl)-2-(1-methylpyrrolidin-3-yl)imidazo[4,5-b]pyridine
CID 117160046
2-(1-methylpyrrolidin-2-yl)-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117162437
3-(oxolan-3-yl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117163882
3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117163944

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine (CID 117163856) is 3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine is COCCCn1c(CC2CCCSC2)nc2cccnc21.
What is the InChIKey of 3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is XHNLPEJKMMNGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-20-9-4-8-19-15(11-13-5-3-10-21-12-13)18-14-6-2-7-17-16(14)19/h2,6-7,13H,3-5,8-12H2,1H3.
What are the key properties of 3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine has a molecular weight of 305.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 117163856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).