N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide

C27H28N2O3 — CID 127045894

IUPACN-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccccc1-c1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)no2)cc1
InChIInChI=1S/C27H28N2O3/c1-31-24-5-3-2-4-22(24)20-6-8-21(9-7-20)25-13-23(29-32-25)26(30)28-27-14-17-10-18(15-27)12-19(11-17)16-27/h2-9,13,17-19H,10-12,14-16H2,1H3,(H,28,30)
InChIKeyLQOOCTOTBUXINC-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.72
Rot. Bonds5

About N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide

N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 127045894) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID127045894
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC NameN-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccccc1-c1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)no2)cc1
InChIInChI=1S/C27H28N2O3/c1-31-24-5-3-2-4-22(24)20-6-8-21(9-7-20)25-13-23(29-32-25)26(30)28-27-14-17-10-18(15-27)12-19(11-17)16-27/h2-9,13,17-19H,10-12,14-16H2,1H3,(H,28,30)
InChIKeyLQOOCTOTBUXINC-UHFFFAOYSA-N
XLogP5.72
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide (CID 127045894) is N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide is COc1ccccc1-c1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)no2)cc1.
What is the InChIKey of N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is LQOOCTOTBUXINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-31-24-5-3-2-4-22(24)20-6-8-21(9-7-20)25-13-23(29-32-25)26(30)28-27-14-17-10-18(15-27)12-19(11-17)16-27/h2-9,13,17-19H,10-12,14-16H2,1H3,(H,28,30).
What are the key properties of N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide?
N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 127045894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).