2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide

C31H30N2O2 — CID 3988502

IUPAC2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C31H30N2O2/c34-29(19-31-16-20-12-21(17-31)14-22(13-20)18-31)32-26-10-11-28-27(15-26)33-30(35-28)25-8-6-24(7-9-25)23-4-2-1-3-5-23/h1-11,15,20-22H,12-14,16-19H2,(H,32,34)
InChIKeyPYRUJCFLFYLHPS-UHFFFAOYSA-N
MW462.59 g/mol
LogP7.71
Rot. Bonds5

About 2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide

2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 3988502) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID3988502
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C31H30N2O2/c34-29(19-31-16-20-12-21(17-31)14-22(13-20)18-31)32-26-10-11-28-27(15-26)33-30(35-28)25-8-6-24(7-9-25)23-4-2-1-3-5-23/h1-11,15,20-22H,12-14,16-19H2,(H,32,34)
InChIKeyPYRUJCFLFYLHPS-UHFFFAOYSA-N
XLogP7.71
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 3983902
2-(1-adamantyl)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3610006
2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013315
2-(benzylamino)-N-[4-[5-[[2-(benzylamino)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 3816476
N-[4-(5-benzamido-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 53356244
2-(1-adamantyl)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]acetamide
CID 5197012
2-(3,5-dimethylphenoxy)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 1335782
2-(4-nitrophenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013317
N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 2217662
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 21211482
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
2-chloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 91683535

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide (CID 3988502) is 2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is PYRUJCFLFYLHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2/c34-29(19-31-16-20-12-21(17-31)14-22(13-20)18-31)32-26-10-11-28-27(15-26)33-30(35-28)25-8-6-24(7-9-25)23-4-2-1-3-5-23/h1-11,15,20-22H,12-14,16-19H2,(H,32,34).
What are the key properties of 2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide?
2-(1-adamantyl)-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 462.59 g/mol, XLogP of 7.71, 5 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-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 3988502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).