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

C26H23FN4O3S — CID 5307563

IUPAC2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole
SMILESCOc1ccc(-c2nc(Cn3c(SCc4cccc(F)c4)nc4ccncc43)c(C)o2)cc1OC
InChIInChI=1S/C26H23FN4O3S/c1-16-21(29-25(34-16)18-7-8-23(32-2)24(12-18)33-3)14-31-22-13-28-10-9-20(22)30-26(31)35-15-17-5-4-6-19(27)11-17/h4-13H,14-15H2,1-3H3
InChIKeyVHPMEBGRZGDGGE-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.89
Rot. Bonds8

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

2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole (PubChem CID 5307563) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole
PubChem CID5307563
Molecular FormulaC26H23FN4O3S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole
SMILESCOc1ccc(-c2nc(Cn3c(SCc4cccc(F)c4)nc4ccncc43)c(C)o2)cc1OC
InChIInChI=1S/C26H23FN4O3S/c1-16-21(29-25(34-16)18-7-8-23(32-2)24(12-18)33-3)14-31-22-13-28-10-9-20(22)30-26(31)35-15-17-5-4-6-19(27)11-17/h4-13H,14-15H2,1-3H3
InChIKeyVHPMEBGRZGDGGE-UHFFFAOYSA-N
XLogP5.89
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.89
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)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole (CID 5307563) is 2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole is COc1ccc(-c2nc(Cn3c(SCc4cccc(F)c4)nc4ccncc43)c(C)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole?
The InChIKey is VHPMEBGRZGDGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c1-16-21(29-25(34-16)18-7-8-23(32-2)24(12-18)33-3)14-31-22-13-28-10-9-20(22)30-26(31)35-15-17-5-4-6-19(27)11-17/h4-13H,14-15H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole?
2-(3,4-dimethoxyphenyl)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole has a molecular weight of 490.56 g/mol, XLogP of 5.89, 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)-4-[[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 5307563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).