2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide

C25H26N2O3 — CID 24966896

IUPAC2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide
SMILESNC(=O)c1ccc2oc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIInChI=1S/C25H26N2O3/c26-24(28)18-1-6-22-21(10-18)27-23(30-22)14-29-20-4-2-19(3-5-20)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H2,26,28)
InChIKeyXAEVEZKGMAKVRU-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.97
Rot. Bonds5

About 2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide

2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 24966896) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide
PubChem CID24966896
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide
SMILESNC(=O)c1ccc2oc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
InChIInChI=1S/C25H26N2O3/c26-24(28)18-1-6-22-21(10-18)27-23(30-22)14-29-20-4-2-19(3-5-20)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H2,26,28)
InChIKeyXAEVEZKGMAKVRU-UHFFFAOYSA-N
XLogP4.97
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide (CID 24966896) is 2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide is NC(=O)c1ccc2oc(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1.
What is the InChIKey of 2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is XAEVEZKGMAKVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c26-24(28)18-1-6-22-21(10-18)27-23(30-22)14-29-20-4-2-19(3-5-20)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H2,26,28).
What are the key properties of 2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide?
2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-adamantyl)phenoxy]methyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 24966896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).