methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate

C22H25N3O2S — CID 177374220

IUPACmethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1
InChIInChI=1S/C22H25N3O2S/c1-27-21(26)18-9-7-16(8-10-18)14-25-20-13-23-12-11-19(20)24-22(25)28-15-17-5-3-2-4-6-17/h7-13,17H,2-6,14-15H2,1H3
InChIKeyGKFRPVHURVWIGJ-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.94
Rot. Bonds6

About methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate

methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate (PubChem CID 177374220) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate
PubChem CID177374220
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Namemethyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1
InChIInChI=1S/C22H25N3O2S/c1-27-21(26)18-9-7-16(8-10-18)14-25-20-13-23-12-11-19(20)24-22(25)28-15-17-5-3-2-4-6-17/h7-13,17H,2-6,14-15H2,1H3
InChIKeyGKFRPVHURVWIGJ-UHFFFAOYSA-N
XLogP4.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate (CID 177374220) is methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1.
What is the InChIKey of methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate?
The InChIKey is GKFRPVHURVWIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-27-21(26)18-9-7-16(8-10-18)14-25-20-13-23-12-11-19(20)24-22(25)28-15-17-5-3-2-4-6-17/h7-13,17H,2-6,14-15H2,1H3.
What are the key properties of methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate?
methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate has a molecular weight of 395.53 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]benzoate is sourced from PubChem (CID 177374220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).