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

C27H27N3O3 — CID 127046840

IUPACN-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cc2)cc1
InChIInChI=1S/C27H27N3O3/c28-25(31)22-7-3-20(4-8-22)19-1-5-21(6-2-19)24-12-23(30-33-24)26(32)29-27-13-16-9-17(14-27)11-18(10-16)15-27/h1-8,12,16-18H,9-11,13-15H2,(H2,28,31)(H,29,32)
InChIKeyJCMOKCHFPAJAFO-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.81
Rot. Bonds5

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

N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 127046840) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID127046840
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cc2)cc1
InChIInChI=1S/C27H27N3O3/c28-25(31)22-7-3-20(4-8-22)19-1-5-21(6-2-19)24-12-23(30-33-24)26(32)29-27-13-16-9-17(14-27)11-18(10-16)15-27/h1-8,12,16-18H,9-11,13-15H2,(H2,28,31)(H,29,32)
InChIKeyJCMOKCHFPAJAFO-UHFFFAOYSA-N
XLogP4.81
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide (CID 127046840) is N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide is NC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cc2)cc1.
What is the InChIKey of N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is JCMOKCHFPAJAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c28-25(31)22-7-3-20(4-8-22)19-1-5-21(6-2-19)24-12-23(30-33-24)26(32)29-27-13-16-9-17(14-27)11-18(10-16)15-27/h1-8,12,16-18H,9-11,13-15H2,(H2,28,31)(H,29,32).
What are the key properties of N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide?
N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 127046840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).