4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide

C28H30FN5OS — CID 134155025

IUPAC4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCCC1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ncccc32)cc1
InChIInChI=1S/C28H30FN5OS/c29-24-12-8-22(9-13-24)20-36-28-32-26-25(5-4-14-30-26)34(28)19-21-6-10-23(11-7-21)27(35)31-15-18-33-16-2-1-3-17-33/h4-14H,1-3,15-20H2,(H,31,35)
InChIKeyZEAWYALMIIVINV-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.13
Rot. Bonds9

About 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide

4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 134155025) has the molecular formula C28H30FN5OS and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID134155025
Molecular FormulaC28H30FN5OS
Molecular Weight503.65 g/mol
Exact Mass503.22
IUPAC Name4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCCC1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ncccc32)cc1
InChIInChI=1S/C28H30FN5OS/c29-24-12-8-22(9-13-24)20-36-28-32-26-25(5-4-14-30-26)34(28)19-21-6-10-23(11-7-21)27(35)31-15-18-33-16-2-1-3-17-33/h4-14H,1-3,15-20H2,(H,31,35)
InChIKeyZEAWYALMIIVINV-UHFFFAOYSA-N
XLogP5.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-N-(3-piperidin-1-ylpropyl)benzamide
CID 20887292
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
4-fluoro-N-[2-[1-[(4-fluorophenyl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]ethyl]benzamide
CID 71841124
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20887226
N-cyclopentyl-4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 15945519
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908295
5-[(4-fluorophenyl)methyl]-4-oxo-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]quinoxaline-7-carboxamide
CID 91903292
4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
CID 39082778
azepan-1-yl-[4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]methanone
CID 20891272
N-[3-(4-fluorophenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 46773438
N-[2-(cyclohexen-1-yl)ethyl]-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzamide
CID 20887287

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide (CID 134155025) is 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide is O=C(NCCN1CCCCC1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ncccc32)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is ZEAWYALMIIVINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5OS/c29-24-12-8-22(9-13-24)20-36-28-32-26-25(5-4-14-30-26)34(28)19-21-6-10-23(11-7-21)27(35)31-15-18-33-16-2-1-3-17-33/h4-14H,1-3,15-20H2,(H,31,35).
What are the key properties of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide?
4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 503.65 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 134155025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).