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

C22H21N3O5 — CID 24793230

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1OC
InChIInChI=1S/C22H21N3O5/c1-13-8-16(30-25-13)12-23-22(26)15-5-6-17-19(11-15)29-21(24-17)10-14-4-7-18(27-2)20(9-14)28-3/h4-9,11H,10,12H2,1-3H3,(H,23,26)
InChIKeyMISRQWGVOKKNJP-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.66
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24793230) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24793230
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1OC
InChIInChI=1S/C22H21N3O5/c1-13-8-16(30-25-13)12-23-22(26)15-5-6-17-19(11-15)29-21(24-17)10-14-4-7-18(27-2)20(9-14)28-3/h4-9,11H,10,12H2,1-3H3,(H,23,26)
InChIKeyMISRQWGVOKKNJP-UHFFFAOYSA-N
XLogP3.66
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.66
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-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24793230) is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is MISRQWGVOKKNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13-8-16(30-25-13)12-23-22(26)15-5-6-17-19(11-15)29-21(24-17)10-14-4-7-18(27-2)20(9-14)28-3/h4-9,11H,10,12H2,1-3H3,(H,23,26).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 3.66, 7 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-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24793230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).