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

C25H21FN4O2S — CID 20890626

IUPAC4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1ccc(-c2nc(Cn3c(SCc4ccc(F)cc4)nc4ccncc43)c(C)o2)cc1
InChIInChI=1S/C25H21FN4O2S/c1-16-22(28-24(32-16)18-5-9-20(31-2)10-6-18)14-30-23-13-27-12-11-21(23)29-25(30)33-15-17-3-7-19(26)8-4-17/h3-13H,14-15H2,1-2H3
InChIKeyHNRWBZHLAVCYEL-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.88
Rot. Bonds7

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

4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole (PubChem CID 20890626) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
PubChem CID20890626
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC Name4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
SMILESCOc1ccc(-c2nc(Cn3c(SCc4ccc(F)cc4)nc4ccncc43)c(C)o2)cc1
InChIInChI=1S/C25H21FN4O2S/c1-16-22(28-24(32-16)18-5-9-20(31-2)10-6-18)14-30-23-13-27-12-11-21(23)29-25(30)33-15-17-3-7-19(26)8-4-17/h3-13H,14-15H2,1-2H3
InChIKeyHNRWBZHLAVCYEL-UHFFFAOYSA-N
XLogP5.88
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole (CID 20890626) is 4-[[2-[(4-fluorophenyl)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-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole is COc1ccc(-c2nc(Cn3c(SCc4ccc(F)cc4)nc4ccncc43)c(C)o2)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
The InChIKey is HNRWBZHLAVCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c1-16-22(28-24(32-16)18-5-9-20(31-2)10-6-18)14-30-23-13-27-12-11-21(23)29-25(30)33-15-17-3-7-19(26)8-4-17/h3-13H,14-15H2,1-2H3.
What are the key properties of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole?
4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole has a molecular weight of 460.53 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 20890626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).