4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide

C27H23N5OS — CID 20908363

IUPAC4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIInChI=1S/C27H23N5OS/c33-26(30-17-22-8-4-14-28-16-22)23-12-10-20(11-13-23)18-32-25-24(9-5-15-29-25)31-27(32)34-19-21-6-2-1-3-7-21/h1-16H,17-19H2,(H,30,33)
InChIKeyXRYMUXAMQNRMHK-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.10
Rot. Bonds8

About 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide

4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 20908363) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID20908363
Molecular FormulaC27H23N5OS
Molecular Weight465.58 g/mol
Exact Mass465.16
IUPAC Name4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIInChI=1S/C27H23N5OS/c33-26(30-17-22-8-4-14-28-16-22)23-12-10-20(11-13-23)18-32-25-24(9-5-15-29-25)31-27(32)34-19-21-6-2-1-3-7-21/h1-16H,17-19H2,(H,30,33)
InChIKeyXRYMUXAMQNRMHK-UHFFFAOYSA-N
XLogP5.10
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 20887418
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 53213141
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908295
4-[[3-[(3-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908305
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 20887292
4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(3-methylphenyl)methyl]benzamide
CID 20908321
N-ethyl-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908422
4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
CID 20887383
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
N-[(5-methylfuran-2-yl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20887344
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid
CID 146052871
4-(2-phenylimidazo[4,5-b]pyridin-3-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 20916096

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide (CID 20908363) is 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1.
What is the InChIKey of 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is XRYMUXAMQNRMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c33-26(30-17-22-8-4-14-28-16-22)23-12-10-20(11-13-23)18-32-25-24(9-5-15-29-25)31-27(32)34-19-21-6-2-1-3-7-21/h1-16H,17-19H2,(H,30,33).
What are the key properties of 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 465.58 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 20908363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).