2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide

C27H30N2O2 — CID 3983902

IUPAC2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCc1cc(C)cc(-c2nc3cc(NC(=O)CC45CC6CC(CC(C6)C4)C5)ccc3o2)c1
InChIInChI=1S/C27H30N2O2/c1-16-5-17(2)7-21(6-16)26-29-23-11-22(3-4-24(23)31-26)28-25(30)15-27-12-18-8-19(13-27)10-20(9-18)14-27/h3-7,11,18-20H,8-10,12-15H2,1-2H3,(H,28,30)
InChIKeyPFTZHZZVKACPIT-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.66
Rot. Bonds4

About 2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide

2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 3983902) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID3983902
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCc1cc(C)cc(-c2nc3cc(NC(=O)CC45CC6CC(CC(C6)C4)C5)ccc3o2)c1
InChIInChI=1S/C27H30N2O2/c1-16-5-17(2)7-21(6-16)26-29-23-11-22(3-4-24(23)31-26)28-25(30)15-27-12-18-8-19(13-27)10-20(9-18)14-27/h3-7,11,18-20H,8-10,12-15H2,1-2H3,(H,28,30)
InChIKeyPFTZHZZVKACPIT-UHFFFAOYSA-N
XLogP6.66
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3988502
2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3610006
2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
CID 5197012
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methylbenzamide
CID 17101713
2-(3,5-dimethylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 1335782
2-cyano-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168522173
2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 3996766
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 1256188
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013315
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17172258
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide (CID 3983902) is 2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide is Cc1cc(C)cc(-c2nc3cc(NC(=O)CC45CC6CC(CC(C6)C4)C5)ccc3o2)c1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is PFTZHZZVKACPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-16-5-17(2)7-21(6-16)26-29-23-11-22(3-4-24(23)31-26)28-25(30)15-27-12-18-8-19(13-27)10-20(9-18)14-27/h3-7,11,18-20H,8-10,12-15H2,1-2H3,(H,28,30).
What are the key properties of 2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide?
2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 414.55 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 3983902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).