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

C16H22N4S — CID 117162436

IUPAC2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESc1cnc2c(c1)nc(C1CCCN1)n2CC1CCCSC1
InChIInChI=1S/C16H22N4S/c1-5-13(17-7-1)16-19-14-6-2-8-18-15(14)20(16)10-12-4-3-9-21-11-12/h2,6,8,12-13,17H,1,3-5,7,9-11H2
InChIKeySVOAHEPBHMRNRE-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.00
Rot. Bonds3

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

2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 117162436) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID117162436
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESc1cnc2c(c1)nc(C1CCCN1)n2CC1CCCSC1
InChIInChI=1S/C16H22N4S/c1-5-13(17-7-1)16-19-14-6-2-8-18-15(14)20(16)10-12-4-3-9-21-11-12/h2,6,8,12-13,17H,1,3-5,7,9-11H2
InChIKeySVOAHEPBHMRNRE-UHFFFAOYSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-ethylpiperidin-3-yl)methyl]-2-pyrrolidin-2-ylimidazo[4,5-b]pyridine
CID 117162442
2-(oxan-2-yl)-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117162932
2-(1-methylpyrrolidin-2-yl)-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117162437
3-(oxan-2-ylmethyl)-2-piperidin-2-ylimidazo[4,5-b]pyridine
CID 117162925
4-[2-(2-pyrrolidin-2-ylimidazo[4,5-b]pyridin-3-yl)ethyl]morpholine
CID 117162702
2-(piperidin-2-ylmethyl)-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117163643
3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117163944
3-[(1-methylpyrrolidin-3-yl)methyl]-2-(thian-3-yl)imidazo[4,5-b]pyridine
CID 117161816
2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 117161914
2-pyridin-2-yl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117164787
3-(thian-3-ylmethyl)triazolo[4,5-b]pyridine
CID 117159338
3-(oxolan-3-yl)-2-pyrrolidin-2-ylimidazo[4,5-b]pyridine
CID 117162190

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine (CID 117162436) is 2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine is c1cnc2c(c1)nc(C1CCCN1)n2CC1CCCSC1.
What is the InChIKey of 2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is SVOAHEPBHMRNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-5-13(17-7-1)16-19-14-6-2-8-18-15(14)20(16)10-12-4-3-9-21-11-12/h2,6,8,12-13,17H,1,3-5,7,9-11H2.
What are the key properties of 2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine has a molecular weight of 302.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 117162436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).