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

C22H22FN3O2S — CID 11223639

IUPAC4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
SMILESCc1nccn1-c1ccc(Sc2cc(F)cc(C3(C(N)=O)CCOCC3)c2)cc1
InChIInChI=1S/C22H22FN3O2S/c1-15-25-8-9-26(15)18-2-4-19(5-3-18)29-20-13-16(12-17(23)14-20)22(21(24)27)6-10-28-11-7-22/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H2,24,27)
InChIKeyNPACJMNKWJSIJU-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.00
Rot. Bonds5

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

4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide (PubChem CID 11223639) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
PubChem CID11223639
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide
SMILESCc1nccn1-c1ccc(Sc2cc(F)cc(C3(C(N)=O)CCOCC3)c2)cc1
InChIInChI=1S/C22H22FN3O2S/c1-15-25-8-9-26(15)18-2-4-19(5-3-18)29-20-13-16(12-17(23)14-20)22(21(24)27)6-10-28-11-7-22/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H2,24,27)
InChIKeyNPACJMNKWJSIJU-UHFFFAOYSA-N
XLogP4.00
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
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-carboxamide?
The IUPAC name of 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide (CID 11223639) is 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
The canonical SMILES for 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide is Cc1nccn1-c1ccc(Sc2cc(F)cc(C3(C(N)=O)CCOCC3)c2)cc1.
What is the InChIKey of 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
The InChIKey is NPACJMNKWJSIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-15-25-8-9-26(15)18-2-4-19(5-3-18)29-20-13-16(12-17(23)14-20)22(21(24)27)6-10-28-11-7-22/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H2,24,27).
What are the key properties of 4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide?
4-[3-fluoro-5-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxane-4-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 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-carboxamide is sourced from PubChem (CID 11223639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).