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

C22H17FN4OS2 — CID 20908541

IUPAC4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
SMILESCc1oc(-c2cccs2)nc1Cn1c(SCc2ccc(F)cc2)nc2cccnc21
InChIInChI=1S/C22H17FN4OS2/c1-14-18(25-21(28-14)19-5-3-11-29-19)12-27-20-17(4-2-10-24-20)26-22(27)30-13-15-6-8-16(23)9-7-15/h2-11H,12-13H2,1H3
InChIKeyLITBKSXXMCBZDT-UHFFFAOYSA-N
MW436.54 g/mol
LogP5.94
Rot. Bonds6

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

4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole (PubChem CID 20908541) has the molecular formula C22H17FN4OS2 and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
PubChem CID20908541
Molecular FormulaC22H17FN4OS2
Molecular Weight436.54 g/mol
Exact Mass436.08
IUPAC Name4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
SMILESCc1oc(-c2cccs2)nc1Cn1c(SCc2ccc(F)cc2)nc2cccnc21
InChIInChI=1S/C22H17FN4OS2/c1-14-18(25-21(28-14)19-5-3-11-29-19)12-27-20-17(4-2-10-24-20)26-22(27)30-13-15-6-8-16(23)9-7-15/h2-11H,12-13H2,1H3
InChIKeyLITBKSXXMCBZDT-UHFFFAOYSA-N
XLogP5.94
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.94
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-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole (CID 20908541) is 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole is Cc1oc(-c2cccs2)nc1Cn1c(SCc2ccc(F)cc2)nc2cccnc21.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is LITBKSXXMCBZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4OS2/c1-14-18(25-21(28-14)19-5-3-11-29-19)12-27-20-17(4-2-10-24-20)26-22(27)30-13-15-6-8-16(23)9-7-15/h2-11H,12-13H2,1H3.
What are the key properties of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 436.54 g/mol, XLogP of 5.94, 6 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-b]pyridin-3-yl]methyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 20908541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).