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

C29H25ClN4O2S — CID 46288227

IUPAC4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(Cn3c(SCc4cccc(Cl)c4)nc4ccncc43)cc2)cc1
InChIInChI=1S/C29H25ClN4O2S/c1-2-36-25-12-10-24(11-13-25)32-28(35)22-8-6-20(7-9-22)18-34-27-17-31-15-14-26(27)33-29(34)37-19-21-4-3-5-23(30)16-21/h3-17H,2,18-19H2,1H3,(H,32,35)
InChIKeyPVXDXZFYYDCLDG-UHFFFAOYSA-N
MW529.07 g/mol
LogP7.08
Rot. Bonds9

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

4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide (PubChem CID 46288227) has the molecular formula C29H25ClN4O2S and a molecular weight of 529.07 g/mol. Its IUPAC name is 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide
PubChem CID46288227
Molecular FormulaC29H25ClN4O2S
Molecular Weight529.07 g/mol
Exact Mass528.14
IUPAC Name4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(Cn3c(SCc4cccc(Cl)c4)nc4ccncc43)cc2)cc1
InChIInChI=1S/C29H25ClN4O2S/c1-2-36-25-12-10-24(11-13-25)32-28(35)22-8-6-20(7-9-22)18-34-27-17-31-15-14-26(27)33-29(34)37-19-21-4-3-5-23(30)16-21/h3-17H,2,18-19H2,1H3,(H,32,35)
InChIKeyPVXDXZFYYDCLDG-UHFFFAOYSA-N
XLogP7.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.07
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(2-ethoxyphenyl)benzamide
CID 46288294
N-[(4-ethoxyphenyl)methyl]-4-[[2-[(4-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]benzamide
CID 46288341
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46288282
4-[[2-[(3-methoxyphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-propylbenzamide
CID 20887210
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
2-[(3-chlorophenyl)methylsulfanyl]-3-[(3-methylphenyl)methyl]imidazo[4,5-c]pyridine
CID 20890877
2-[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 20890883
2-[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 20890880
4-[[3-[(3-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 20891082
methyl 4-[[3-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzoate
CID 20887072
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide
CID 50764041

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide (CID 46288227) is 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccc(Cn3c(SCc4cccc(Cl)c4)nc4ccncc43)cc2)cc1.
What is the InChIKey of 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide?
The InChIKey is PVXDXZFYYDCLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2S/c1-2-36-25-12-10-24(11-13-25)32-28(35)22-8-6-20(7-9-22)18-34-27-17-31-15-14-26(27)33-29(34)37-19-21-4-3-5-23(30)16-21/h3-17H,2,18-19H2,1H3,(H,32,35).
What are the key properties of 4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide?
4-[[2-[(3-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 529.07 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-ethoxyphenyl)benzamide is sourced from PubChem (CID 46288227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).