4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole

C28H25FN4O3S — CID 122627858

IUPAC4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole
SMILESCc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2nc(C)oc2-c2cc(F)cnc2C)c(C)n1
InChIInChI=1S/C28H25FN4O3S/c1-16-15-33(18(3)31-16)26-10-9-21(20-7-6-8-23(11-20)37(5,34)35)12-25(26)27-28(36-19(4)32-27)24-13-22(29)14-30-17(24)2/h6-15H,1-5H3
InChIKeyDHPDPDIRMQJFNE-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.03
Rot. Bonds5

About 4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole

4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole (PubChem CID 122627858) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole
PubChem CID122627858
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC Name4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole
SMILESCc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2nc(C)oc2-c2cc(F)cnc2C)c(C)n1
InChIInChI=1S/C28H25FN4O3S/c1-16-15-33(18(3)31-16)26-10-9-21(20-7-6-8-23(11-20)37(5,34)35)12-25(26)27-28(36-19(4)32-27)24-13-22(29)14-30-17(24)2/h6-15H,1-5H3
InChIKeyDHPDPDIRMQJFNE-UHFFFAOYSA-N
XLogP6.03
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole?
The IUPAC name of 4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole (CID 122627858) is 4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole?
The canonical SMILES for 4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole is Cc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2nc(C)oc2-c2cc(F)cnc2C)c(C)n1.
What is the InChIKey of 4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole?
The InChIKey is DHPDPDIRMQJFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-16-15-33(18(3)31-16)26-10-9-21(20-7-6-8-23(11-20)37(5,34)35)12-25(26)27-28(36-19(4)32-27)24-13-22(29)14-30-17(24)2/h6-15H,1-5H3.
What are the key properties of 4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole?
4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole has a molecular weight of 516.60 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-5-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-1,3-oxazole is sourced from PubChem (CID 122627858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).