4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile

C22H20FN3OS — CID 11269401

IUPAC4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile
SMILESCc1nccn1-c1ccc(Sc2cc(F)cc(C3(C#N)CCOCC3)c2)cc1
InChIInChI=1S/C22H20FN3OS/c1-16-25-8-9-26(16)19-2-4-20(5-3-19)28-21-13-17(12-18(23)14-21)22(15-24)6-10-27-11-7-22/h2-5,8-9,12-14H,6-7,10-11H2,1H3
InChIKeyGBKXHHZPDLLXCU-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.04
Rot. Bonds4

About 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile

4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile (PubChem CID 11269401) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile
PubChem CID11269401
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile
SMILESCc1nccn1-c1ccc(Sc2cc(F)cc(C3(C#N)CCOCC3)c2)cc1
InChIInChI=1S/C22H20FN3OS/c1-16-25-8-9-26(16)19-2-4-20(5-3-19)28-21-13-17(12-18(23)14-21)22(15-24)6-10-27-11-7-22/h2-5,8-9,12-14H,6-7,10-11H2,1H3
InChIKeyGBKXHHZPDLLXCU-UHFFFAOYSA-N
XLogP5.04
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile (CID 11269401) is 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile is Cc1nccn1-c1ccc(Sc2cc(F)cc(C3(C#N)CCOCC3)c2)cc1.
What is the InChIKey of 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile?
The InChIKey is GBKXHHZPDLLXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-16-25-8-9-26(16)19-2-4-20(5-3-19)28-21-13-17(12-18(23)14-21)22(15-24)6-10-27-11-7-22/h2-5,8-9,12-14H,6-7,10-11H2,1H3.
What are the key properties of 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile?
4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carbonitrile is sourced from PubChem (CID 11269401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).