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

C27H26N4O3S — CID 20890857

IUPAC2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole
SMILESCOc1ccc(-c2nc(Cn3c(SCc4ccccc4C)nc4ccncc43)c(C)o2)cc1OC
InChIInChI=1S/C27H26N4O3S/c1-17-7-5-6-8-20(17)16-35-27-30-21-11-12-28-14-23(21)31(27)15-22-18(2)34-26(29-22)19-9-10-24(32-3)25(13-19)33-4/h5-14H,15-16H2,1-4H3
InChIKeyZLYAQDHJDKWDNG-UHFFFAOYSA-N
MW486.60 g/mol
LogP6.06
Rot. Bonds8

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

2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole (PubChem CID 20890857) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole
PubChem CID20890857
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole
SMILESCOc1ccc(-c2nc(Cn3c(SCc4ccccc4C)nc4ccncc43)c(C)o2)cc1OC
InChIInChI=1S/C27H26N4O3S/c1-17-7-5-6-8-20(17)16-35-27-30-21-11-12-28-14-23(21)31(27)15-22-18(2)34-26(29-22)19-9-10-24(32-3)25(13-19)33-4/h5-14H,15-16H2,1-4H3
InChIKeyZLYAQDHJDKWDNG-UHFFFAOYSA-N
XLogP6.06
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole (CID 20890857) is 2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole is COc1ccc(-c2nc(Cn3c(SCc4ccccc4C)nc4ccncc43)c(C)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole?
The InChIKey is ZLYAQDHJDKWDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-17-7-5-6-8-20(17)16-35-27-30-21-11-12-28-14-23(21)31(27)15-22-18(2)34-26(29-22)19-9-10-24(32-3)25(13-19)33-4/h5-14H,15-16H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole?
2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole has a molecular weight of 486.60 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-methyl-4-[[2-[(2-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 20890857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).