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

C16H22N4S — CID 117163944

IUPAC3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESc1cnc2c(c1)nc(CC1CCCSC1)n2C1CCCN1
InChIInChI=1S/C16H22N4S/c1-5-13-16(18-8-1)20(14-6-2-7-17-14)15(19-13)10-12-4-3-9-21-11-12/h1,5,8,12,14,17H,2-4,6-7,9-11H2
InChIKeyYVGNEKVGHUDTAG-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.00
Rot. Bonds3

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

3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 117163944) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID117163944
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
SMILESc1cnc2c(c1)nc(CC1CCCSC1)n2C1CCCN1
InChIInChI=1S/C16H22N4S/c1-5-13-16(18-8-1)20(14-6-2-7-17-14)15(19-13)10-12-4-3-9-21-11-12/h1,5,8,12,14,17H,2-4,6-7,9-11H2
InChIKeyYVGNEKVGHUDTAG-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-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-pyrrolidin-2-yl-2-(pyrrolidin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117161180
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-ethyl-3-pyrrolidin-2-ylimidazo[4,5-b]pyridine
CID 117165723
3-piperidin-2-yl-2-(thian-2-ylmethyl)imidazo[4,5-b]pyridine
CID 117163688
3-(oxolan-3-yl)-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117163882
2-(pyrrolidin-2-ylmethyl)-3-(thiolan-3-yl)imidazo[4,5-b]pyridine
CID 117163186
2-[(4-methylphenyl)methyl]-3-pyrrolidin-2-ylimidazo[4,5-b]pyridine
CID 117165419
2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117162436
2-propan-2-yl-3-pyrrolidin-2-ylimidazo[4,5-b]pyridine
CID 117166385

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine (CID 117163944) is 3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine is c1cnc2c(c1)nc(CC1CCCSC1)n2C1CCCN1.
What is the InChIKey of 3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is YVGNEKVGHUDTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-5-13-16(18-8-1)20(14-6-2-7-17-14)15(19-13)10-12-4-3-9-21-11-12/h1,5,8,12,14,17H,2-4,6-7,9-11H2.
What are the key properties of 3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine?
3-pyrrolidin-2-yl-2-(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 3-pyrrolidin-2-yl-2-(thian-3-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 117163944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).