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

C21H16ClFN4O2S — CID 44814432

IUPAC2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C21H16ClFN4O2S/c1-21(2,28)16-11-24-15(10-25-16)18-20(30-17-8-5-13(22)9-26-17)29-19(27-18)12-3-6-14(23)7-4-12/h3-11,28H,1-2H3
InChIKeyZTTULAFQIXVAPG-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.36
Rot. Bonds5

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

2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol (PubChem CID 44814432) has the molecular formula C21H16ClFN4O2S and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
PubChem CID44814432
Molecular FormulaC21H16ClFN4O2S
Molecular Weight442.90 g/mol
Exact Mass442.07
IUPAC Name2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C21H16ClFN4O2S/c1-21(2,28)16-11-24-15(10-25-16)18-20(30-17-8-5-13(22)9-26-17)29-19(27-18)12-3-6-14(23)7-4-12/h3-11,28H,1-2H3
InChIKeyZTTULAFQIXVAPG-UHFFFAOYSA-N
XLogP5.36
TPSA84.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol (CID 44814432) is 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol is CC(C)(O)c1cnc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1.
What is the InChIKey of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol?
The InChIKey is ZTTULAFQIXVAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S/c1-21(2,28)16-11-24-15(10-25-16)18-20(30-17-8-5-13(22)9-26-17)29-19(27-18)12-3-6-14(23)7-4-12/h3-11,28H,1-2H3.
What are the key properties of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol?
2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol has a molecular weight of 442.90 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol is sourced from PubChem (CID 44814432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).