4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide

C29H33N5OS — CID 20887292

IUPAC4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCCC1)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1
InChIInChI=1S/C29H33N5OS/c35-28(31-17-8-20-33-18-5-2-6-19-33)25-14-12-24(13-15-25)22-36-29-32-26-11-7-16-30-27(26)34(29)21-23-9-3-1-4-10-23/h1,3-4,7,9-16H,2,5-6,8,17-22H2,(H,31,35)
InChIKeyJAJVABANJKFXTF-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.38
Rot. Bonds10

About 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide

4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide (PubChem CID 20887292) has the molecular formula C29H33N5OS and a molecular weight of 499.68 g/mol. Its IUPAC name is 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
PubChem CID20887292
Molecular FormulaC29H33N5OS
Molecular Weight499.68 g/mol
Exact Mass499.24
IUPAC Name4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCCC1)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1
InChIInChI=1S/C29H33N5OS/c35-28(31-17-8-20-33-18-5-2-6-19-33)25-14-12-24(13-15-25)22-36-29-32-26-11-7-16-30-27(26)34(29)21-23-9-3-1-4-10-23/h1,3-4,7,9-16H,2,5-6,8,17-22H2,(H,31,35)
InChIKeyJAJVABANJKFXTF-UHFFFAOYSA-N
XLogP5.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20908434
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 53213141
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid
CID 146052871
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 20908363
4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46275474
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 20887418
4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 134155025
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53067547
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-methylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20908444
N-cycloheptyl-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20908336
2-(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 3214161

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide?
The IUPAC name of 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide (CID 20887292) is 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCCC1)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide?
The InChIKey is JAJVABANJKFXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5OS/c35-28(31-17-8-20-33-18-5-2-6-19-33)25-14-12-24(13-15-25)22-36-29-32-26-11-7-16-30-27(26)34(29)21-23-9-3-1-4-10-23/h1,3-4,7,9-16H,2,5-6,8,17-22H2,(H,31,35).
What are the key properties of 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide?
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide has a molecular weight of 499.68 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide is sourced from PubChem (CID 20887292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).