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

C16H22N4S — CID 117162806

IUPAC3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine
SMILESc1cnc2c(c1)nc(C1CCCCS1)n2CC1CCNC1
InChIInChI=1S/C16H22N4S/c1-2-9-21-14(5-1)16-19-13-4-3-7-18-15(13)20(16)11-12-6-8-17-10-12/h3-4,7,12,14,17H,1-2,5-6,8-11H2
InChIKeyLDVYGPKNVKJHBB-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.00
Rot. Bonds3

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

3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine (PubChem CID 117162806) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine
PubChem CID117162806
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine
SMILESc1cnc2c(c1)nc(C1CCCCS1)n2CC1CCNC1
InChIInChI=1S/C16H22N4S/c1-2-9-21-14(5-1)16-19-13-4-3-7-18-15(13)20(16)11-12-6-8-17-10-12/h3-4,7,12,14,17H,1-2,5-6,8-11H2
InChIKeyLDVYGPKNVKJHBB-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-(oxolan-3-ylmethyl)-2-(thiolan-2-yl)imidazo[4,5-b]pyridine
CID 117162242
3-[(1-methylpyrrolidin-2-yl)methyl]-2-(thian-2-yl)imidazo[4,5-b]pyridine
CID 117162907
N,N-dimethyl-2-[2-(thian-2-yl)imidazo[4,5-b]pyridin-3-yl]ethanamine
CID 117163129
3-[(1-methylpiperidin-3-yl)methyl]-2-(thiolan-2-yl)imidazo[4,5-b]pyridine
CID 117162433
3-(oxan-3-ylmethyl)-2-(thiolan-2-yl)imidazo[4,5-b]pyridine
CID 117162430
2-(oxan-4-yl)-3-(piperidin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117160831
2-[2-(thiolan-2-yl)imidazo[4,5-b]pyridin-3-yl]ethanol
CID 117162166
3-propyl-2-(thiolan-2-yl)imidazo[4,5-b]pyridine
CID 117162552
2-(pyrrolidin-3-ylmethyl)-3-(thian-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117161141
2-(pyrrolidin-2-ylmethyl)-3-(pyrrolidin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117163234
2-methyl-3-(piperidin-3-ylmethyl)imidazo[4,5-b]pyridine;hydrochloride
CID 135563633
2-(oxan-4-yl)-3-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117160721

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine (CID 117162806) is 3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine is c1cnc2c(c1)nc(C1CCCCS1)n2CC1CCNC1.
What is the InChIKey of 3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine?
The InChIKey is LDVYGPKNVKJHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-2-9-21-14(5-1)16-19-13-4-3-7-18-15(13)20(16)11-12-6-8-17-10-12/h3-4,7,12,14,17H,1-2,5-6,8-11H2.
What are the key properties of 3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine?
3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)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 3-(pyrrolidin-3-ylmethyl)-2-(thian-2-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 117162806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).