2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol

C22H17ClFN3O2S — CID 44814434

IUPAC2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2nc(-c3cccc(F)c3)oc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H17ClFN3O2S/c1-22(2,28)18-12-25-17(11-26-18)19-21(30-16-8-6-14(23)7-9-16)29-20(27-19)13-4-3-5-15(24)10-13/h3-12,28H,1-2H3
InChIKeyGCFSBJJUTXOVAJ-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.97
Rot. Bonds5

About 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol

2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol (PubChem CID 44814434) has the molecular formula C22H17ClFN3O2S and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
PubChem CID44814434
Molecular FormulaC22H17ClFN3O2S
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC Name2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2nc(-c3cccc(F)c3)oc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H17ClFN3O2S/c1-22(2,28)18-12-25-17(11-26-18)19-21(30-16-8-6-14(23)7-9-16)29-20(27-19)13-4-3-5-15(24)10-13/h3-12,28H,1-2H3
InChIKeyGCFSBJJUTXOVAJ-UHFFFAOYSA-N
XLogP5.97
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol (CID 44814434) is 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol is CC(C)(O)c1cnc(-c2nc(-c3cccc(F)c3)oc2Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol?
The InChIKey is GCFSBJJUTXOVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S/c1-22(2,28)18-12-25-17(11-26-18)19-21(30-16-8-6-14(23)7-9-16)29-20(27-19)13-4-3-5-15(24)10-13/h3-12,28H,1-2H3.
What are the key properties of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol?
2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol has a molecular weight of 441.92 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol is sourced from PubChem (CID 44814434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).