N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide

C24H33N3O4 — CID 5061688

IUPACN-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCCCCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(C)(C)CC)cc32)n1
InChIInChI=1S/C24H33N3O4/c1-5-7-8-9-12-25-23(29)18-15-31-21(26-18)14-27-19-13-17(24(3,4)6-2)10-11-20(19)30-16-22(27)28/h10-11,13,15H,5-9,12,14,16H2,1-4H3,(H,25,29)
InChIKeyWOQUWNOHVIHUIO-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.60
Rot. Bonds10

About N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide

N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 5061688) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID5061688
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC NameN-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCCCCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(C)(C)CC)cc32)n1
InChIInChI=1S/C24H33N3O4/c1-5-7-8-9-12-25-23(29)18-15-31-21(26-18)14-27-19-13-17(24(3,4)6-2)10-11-20(19)30-16-22(27)28/h10-11,13,15H,5-9,12,14,16H2,1-4H3,(H,25,29)
InChIKeyWOQUWNOHVIHUIO-UHFFFAOYSA-N
XLogP4.60
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-pentyl-1,3-oxazole-4-carboxamide
CID 3570488
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 42788102
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42788101
N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7499406
2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 4048653
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3471053
N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46034878
2-(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)-N-hexylacetamide
CID 3411032
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-oxazole-4-carboxamide
CID 42788139
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 7418764
N-(2-methoxyethyl)-5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 5222225
6-(2-methylbutan-2-yl)-4-[[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42788118

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide (CID 5061688) is N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide is CCCCCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(C)(C)CC)cc32)n1.
What is the InChIKey of N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WOQUWNOHVIHUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-5-7-8-9-12-25-23(29)18-15-31-21(26-18)14-27-19-13-17(24(3,4)6-2)10-11-20(19)30-16-22(27)28/h10-11,13,15H,5-9,12,14,16H2,1-4H3,(H,25,29).
What are the key properties of N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 5061688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).