4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide

C28H22ClFN4OS — CID 46288282

IUPAC4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(Cn2c(SCc3cccc(Cl)c3)nc3ccncc32)cc1
InChIInChI=1S/C28H22ClFN4OS/c29-23-3-1-2-21(14-23)18-36-28-33-25-12-13-31-16-26(25)34(28)17-20-4-8-22(9-5-20)27(35)32-15-19-6-10-24(30)11-7-19/h1-14,16H,15,17-18H2,(H,32,35)
InChIKeyPBCZDKWRKRRNLV-UHFFFAOYSA-N
MW517.03 g/mol
LogP6.49
Rot. Bonds8

About 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide

4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 46288282) has the molecular formula C28H22ClFN4OS and a molecular weight of 517.03 g/mol. Its IUPAC name is 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID46288282
Molecular FormulaC28H22ClFN4OS
Molecular Weight517.03 g/mol
Exact Mass516.12
IUPAC Name4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(Cn2c(SCc3cccc(Cl)c3)nc3ccncc32)cc1
InChIInChI=1S/C28H22ClFN4OS/c29-23-3-1-2-21(14-23)18-36-28-33-25-12-13-31-16-26(25)34(28)17-20-4-8-22(9-5-20)27(35)32-15-19-6-10-24(30)11-7-19/h1-14,16H,15,17-18H2,(H,32,35)
InChIKeyPBCZDKWRKRRNLV-UHFFFAOYSA-N
XLogP6.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891229
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 20891065
N-[(4-ethylphenyl)methyl]-4-[[3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 20886971
N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid
CID 146051877
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2-ethoxyphenyl)benzamide
CID 46288294
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide
CID 46288227
N-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 20891238
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-fluorophenyl)benzamide
CID 46288207
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(2,5-dimethylphenyl)methyl]benzamide
CID 46288321
4-[[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210
N-cyclopentyl-4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide
CID 15945519
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 50764056

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide (CID 46288282) is 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide is O=C(NCc1ccc(F)cc1)c1ccc(Cn2c(SCc3cccc(Cl)c3)nc3ccncc32)cc1.
What is the InChIKey of 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is PBCZDKWRKRRNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4OS/c29-23-3-1-2-21(14-23)18-36-28-33-25-12-13-31-16-26(25)34(28)17-20-4-8-22(9-5-20)27(35)32-15-19-6-10-24(30)11-7-19/h1-14,16H,15,17-18H2,(H,32,35).
What are the key properties of 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 517.03 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 46288282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).