2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole

C21H16FN3O2S — CID 44814436

IUPAC2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole
SMILESCOc1ccc(Sc2oc(-c3cccc(F)c3)nc2-c2cnc(C)cn2)cc1
InChIInChI=1S/C21H16FN3O2S/c1-13-11-24-18(12-23-13)19-21(28-17-8-6-16(26-2)7-9-17)27-20(25-19)14-4-3-5-15(22)10-14/h3-12H,1-2H3
InChIKeyKQYWNUXMFNLHJK-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.41
Rot. Bonds5

About 2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole

2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole (PubChem CID 44814436) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole
PubChem CID44814436
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole
SMILESCOc1ccc(Sc2oc(-c3cccc(F)c3)nc2-c2cnc(C)cn2)cc1
InChIInChI=1S/C21H16FN3O2S/c1-13-11-24-18(12-23-13)19-21(28-17-8-6-16(26-2)7-9-17)27-20(25-19)14-4-3-5-15(22)10-14/h3-12H,1-2H3
InChIKeyKQYWNUXMFNLHJK-UHFFFAOYSA-N
XLogP5.41
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole?
The IUPAC name of 2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole (CID 44814436) is 2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole.
What is the SMILES notation for 2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole?
The canonical SMILES for 2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole is COc1ccc(Sc2oc(-c3cccc(F)c3)nc2-c2cnc(C)cn2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole?
The InChIKey is KQYWNUXMFNLHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c1-13-11-24-18(12-23-13)19-21(28-17-8-6-16(26-2)7-9-17)27-20(25-19)14-4-3-5-15(22)10-14/h3-12H,1-2H3.
What are the key properties of 2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole?
2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole has a molecular weight of 393.44 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-(4-methoxyphenyl)sulfanyl-4-(5-methylpyrazin-2-yl)-1,3-oxazole is sourced from PubChem (CID 44814436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).