3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide

C25H26N4OS — CID 20867286

IUPAC3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
SMILESCSc1ccc(CCNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
InChIInChI=1S/C25H26N4OS/c1-31-21-11-9-19(10-12-21)15-17-26-24(30)14-13-23-28-22-8-5-16-27-25(22)29(23)18-20-6-3-2-4-7-20/h2-12,16H,13-15,17-18H2,1H3,(H,26,30)
InChIKeyKQPTWLYYWCLSLC-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.49
Rot. Bonds9

About 3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide

3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide (PubChem CID 20867286) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
PubChem CID20867286
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
SMILESCSc1ccc(CCNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
InChIInChI=1S/C25H26N4OS/c1-31-21-11-9-19(10-12-21)15-17-26-24(30)14-13-23-28-22-8-5-16-27-25(22)29(23)18-20-6-3-2-4-7-20/h2-12,16H,13-15,17-18H2,1H3,(H,26,30)
InChIKeyKQPTWLYYWCLSLC-UHFFFAOYSA-N
XLogP4.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The IUPAC name of 3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide (CID 20867286) is 3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide is CSc1ccc(CCNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1.
What is the InChIKey of 3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
The InChIKey is KQPTWLYYWCLSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-31-21-11-9-19(10-12-21)15-17-26-24(30)14-13-23-28-22-8-5-16-27-25(22)29(23)18-20-6-3-2-4-7-20/h2-12,16H,13-15,17-18H2,1H3,(H,26,30).
What are the key properties of 3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide?
3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide has a molecular weight of 430.58 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide is sourced from PubChem (CID 20867286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).