2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

C23H23N3O5 — CID 24792069

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCCc1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)on1
InChIInChI=1S/C23H23N3O5/c1-4-16-12-17(31-26-16)13-24-23(27)15-6-7-18-20(11-15)30-22(25-18)10-14-5-8-19(28-2)21(9-14)29-3/h5-9,11-12H,4,10,13H2,1-3H3,(H,24,27)
InChIKeyXUQVUFKZFCKHER-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.92
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24792069) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24792069
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCCc1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)on1
InChIInChI=1S/C23H23N3O5/c1-4-16-12-17(31-26-16)13-24-23(27)15-6-7-18-20(11-15)30-22(25-18)10-14-5-8-19(28-2)21(9-14)29-3/h5-9,11-12H,4,10,13H2,1-3H3,(H,24,27)
InChIKeyXUQVUFKZFCKHER-UHFFFAOYSA-N
XLogP3.92
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24792069) is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide is CCc1cc(CNC(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)on1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is XUQVUFKZFCKHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-4-16-12-17(31-26-16)13-24-23(27)15-6-7-18-20(11-15)30-22(25-18)10-14-5-8-19(28-2)21(9-14)29-3/h5-9,11-12H,4,10,13H2,1-3H3,(H,24,27).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24792069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).