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

C27H29FN4O4 — CID 122642099

IUPAC2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide
SMILESCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CC(=O)NC2CCOC2)cc1F
InChIInChI=1S/C27H29FN4O4/c1-16-27(17(2)36-31-16)19-6-7-23-22(13-19)30-25(9-5-18-4-8-24(34-3)21(28)12-18)32(23)14-26(33)29-20-10-11-35-15-20/h4,6-8,12-13,20H,5,9-11,14-15H2,1-3H3,(H,29,33)
InChIKeyMDXIMZORIQEVJE-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.15
Rot. Bonds8

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

2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide (PubChem CID 122642099) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide
PubChem CID122642099
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide
SMILESCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CC(=O)NC2CCOC2)cc1F
InChIInChI=1S/C27H29FN4O4/c1-16-27(17(2)36-31-16)19-6-7-23-22(13-19)30-25(9-5-18-4-8-24(34-3)21(28)12-18)32(23)14-26(33)29-20-10-11-35-15-20/h4,6-8,12-13,20H,5,9-11,14-15H2,1-3H3,(H,29,33)
InChIKeyMDXIMZORIQEVJE-UHFFFAOYSA-N
XLogP4.15
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.15
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-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide?
The IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide (CID 122642099) is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]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-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide?
The canonical SMILES for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide is COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CC(=O)NC2CCOC2)cc1F.
What is the InChIKey of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide?
The InChIKey is MDXIMZORIQEVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-16-27(17(2)36-31-16)19-6-7-23-22(13-19)30-25(9-5-18-4-8-24(34-3)21(28)12-18)32(23)14-26(33)29-20-10-11-35-15-20/h4,6-8,12-13,20H,5,9-11,14-15H2,1-3H3,(H,29,33).
What are the key properties of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide?
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide has a molecular weight of 492.55 g/mol, XLogP of 4.15, 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-[2-(3-fluoro-4-methoxyphenyl)ethyl]benzimidazol-1-yl]-N-(oxolan-3-yl)acetamide is sourced from PubChem (CID 122642099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).