2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide

C28H31FN4O4 — CID 122642111

IUPAC2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide
SMILESCOc1ccc(CC(C)c2nc3cc(-c4c(C)noc4C)ccc3n2CC(=O)NC2CCOC2)cc1F
InChIInChI=1S/C28H31FN4O4/c1-16(11-19-5-8-25(35-4)22(29)12-19)28-31-23-13-20(27-17(2)32-37-18(27)3)6-7-24(23)33(28)14-26(34)30-21-9-10-36-15-21/h5-8,12-13,16,21H,9-11,14-15H2,1-4H3,(H,30,34)
InChIKeyLTZZOAFEEOOACQ-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.71
Rot. Bonds8

About 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide

2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide (PubChem CID 122642111) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide
PubChem CID122642111
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide
SMILESCOc1ccc(CC(C)c2nc3cc(-c4c(C)noc4C)ccc3n2CC(=O)NC2CCOC2)cc1F
InChIInChI=1S/C28H31FN4O4/c1-16(11-19-5-8-25(35-4)22(29)12-19)28-31-23-13-20(27-17(2)32-37-18(27)3)6-7-24(23)33(28)14-26(34)30-21-9-10-36-15-21/h5-8,12-13,16,21H,9-11,14-15H2,1-4H3,(H,30,34)
InChIKeyLTZZOAFEEOOACQ-UHFFFAOYSA-N
XLogP4.71
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide?
The IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide (CID 122642111) is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide.
What is the SMILES notation for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide?
The canonical SMILES for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide is COc1ccc(CC(C)c2nc3cc(-c4c(C)noc4C)ccc3n2CC(=O)NC2CCOC2)cc1F.
What is the InChIKey of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide?
The InChIKey is LTZZOAFEEOOACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-16(11-19-5-8-25(35-4)22(29)12-19)28-31-23-13-20(27-17(2)32-37-18(27)3)6-7-24(23)33(28)14-26(34)30-21-9-10-36-15-21/h5-8,12-13,16,21H,9-11,14-15H2,1-4H3,(H,30,34).
What are the key properties of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide?
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide has a molecular weight of 506.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(3-fluoro-4-methoxyphenyl)propan-2-yl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide is sourced from PubChem (CID 122642111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).