4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole

C27H26N4O2S — CID 6623567

IUPAC4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1ccc(-c2nc(Cn3c(SCc4cc(C)ccc4C)nc4ccncc43)c(C)o2)cc1
InChIInChI=1S/C27H26N4O2S/c1-17-5-6-18(2)21(13-17)16-34-27-30-23-11-12-28-14-25(23)31(27)15-24-19(3)33-26(29-24)20-7-9-22(32-4)10-8-20/h5-14H,15-16H2,1-4H3
InChIKeyMFLWEXIQUKXDOR-UHFFFAOYSA-N
MW470.60 g/mol
LogP6.36
Rot. Bonds7

About 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole

4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole (PubChem CID 6623567) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
PubChem CID6623567
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1ccc(-c2nc(Cn3c(SCc4cc(C)ccc4C)nc4ccncc43)c(C)o2)cc1
InChIInChI=1S/C27H26N4O2S/c1-17-5-6-18(2)21(13-17)16-34-27-30-23-11-12-28-14-25(23)31(27)15-24-19(3)33-26(29-24)20-7-9-22(32-4)10-8-20/h5-14H,15-16H2,1-4H3
InChIKeyMFLWEXIQUKXDOR-UHFFFAOYSA-N
XLogP6.36
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole (CID 6623567) is 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole is COc1ccc(-c2nc(Cn3c(SCc4cc(C)ccc4C)nc4ccncc43)c(C)o2)cc1.
What is the InChIKey of 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
The InChIKey is MFLWEXIQUKXDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-17-5-6-18(2)21(13-17)16-34-27-30-23-11-12-28-14-25(23)31(27)15-24-19(3)33-26(29-24)20-7-9-22(32-4)10-8-20/h5-14H,15-16H2,1-4H3.
What are the key properties of 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole has a molecular weight of 470.60 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 6623567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).