N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide

C29H27N3O2 — CID 127047429

IUPACN-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(-c3cnc4ccccc4c3)cc2)on1
InChIInChI=1S/C29H27N3O2/c33-28(31-29-14-18-9-19(15-29)11-20(10-18)16-29)26-13-27(34-32-26)22-7-5-21(6-8-22)24-12-23-3-1-2-4-25(23)30-17-24/h1-8,12-13,17-20H,9-11,14-16H2,(H,31,33)
InChIKeyUMOGPZXLVZWFPD-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.26
Rot. Bonds4

About N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide

N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 127047429) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide
PubChem CID127047429
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC NameN-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(-c3cnc4ccccc4c3)cc2)on1
InChIInChI=1S/C29H27N3O2/c33-28(31-29-14-18-9-19(15-29)11-20(10-18)16-29)26-13-27(34-32-26)22-7-5-21(6-8-22)24-12-23-3-1-2-4-25(23)30-17-24/h1-8,12-13,17-20H,9-11,14-16H2,(H,31,33)
InChIKeyUMOGPZXLVZWFPD-UHFFFAOYSA-N
XLogP6.26
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.26
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-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide (CID 127047429) is N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(-c3cnc4ccccc4c3)cc2)on1.
What is the InChIKey of N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is UMOGPZXLVZWFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c33-28(31-29-14-18-9-19(15-29)11-20(10-18)16-29)26-13-27(34-32-26)22-7-5-21(6-8-22)24-12-23-3-1-2-4-25(23)30-17-24/h1-8,12-13,17-20H,9-11,14-16H2,(H,31,33).
What are the key properties of N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide?
N-(1-adamantyl)-5-(4-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 6.26, 4 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-quinolin-3-ylphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 127047429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).