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

C21H19N3O4 — CID 24793803

IUPAC2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1
InChIInChI=1S/C21H19N3O4/c1-13-9-17(28-24-13)12-22-21(25)15-5-8-18-19(11-15)27-20(23-18)10-14-3-6-16(26-2)7-4-14/h3-9,11H,10,12H2,1-2H3,(H,22,25)
InChIKeyOIRRLBNRSNJFIQ-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.65
Rot. Bonds6

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

2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24793803) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24793803
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1
InChIInChI=1S/C21H19N3O4/c1-13-9-17(28-24-13)12-22-21(25)15-5-8-18-19(11-15)27-20(23-18)10-14-3-6-16(26-2)7-4-14/h3-9,11H,10,12H2,1-2H3,(H,22,25)
InChIKeyOIRRLBNRSNJFIQ-UHFFFAOYSA-N
XLogP3.65
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24793803) is 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(C)no4)cc3o2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is OIRRLBNRSNJFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-9-17(28-24-13)12-22-21(25)15-5-8-18-19(11-15)27-20(23-18)10-14-3-6-16(26-2)7-4-14/h3-9,11H,10,12H2,1-2H3,(H,22,25).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide?
2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24793803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).