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

C22H22N4O4 — CID 24790282

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCc4ncc(C)[nH]4)cc3o2)cc1OC
InChIInChI=1S/C22H22N4O4/c1-13-11-23-20(25-13)12-24-22(27)15-5-6-16-18(10-15)30-21(26-16)9-14-4-7-17(28-2)19(8-14)29-3/h4-8,10-11H,9,12H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyBFESKQBNWGKTLL-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.40
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24790282) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24790282
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCc4ncc(C)[nH]4)cc3o2)cc1OC
InChIInChI=1S/C22H22N4O4/c1-13-11-23-20(25-13)12-24-22(27)15-5-6-16-18(10-15)30-21(26-16)9-14-4-7-17(28-2)19(8-14)29-3/h4-8,10-11H,9,12H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyBFESKQBNWGKTLL-UHFFFAOYSA-N
XLogP3.40
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide (CID 24790282) is 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NCc4ncc(C)[nH]4)cc3o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is BFESKQBNWGKTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13-11-23-20(25-13)12-24-22(27)15-5-6-16-18(10-15)30-21(26-16)9-14-4-7-17(28-2)19(8-14)29-3/h4-8,10-11H,9,12H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24790282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).