N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

C13H21BrN2O2 — CID 107156647

IUPACN-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NCC(Br)CC(C)(C)C)o1
InChIInChI=1S/C13H21BrN2O2/c1-8-11(18-9(2)16-8)12(17)15-7-10(14)6-13(3,4)5/h10H,6-7H2,1-5H3,(H,15,17)
InChIKeyZYKMNMBHOVHXKB-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.22
Rot. Bonds4

About N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 107156647) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID107156647
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NCC(Br)CC(C)(C)C)o1
InChIInChI=1S/C13H21BrN2O2/c1-8-11(18-9(2)16-8)12(17)15-7-10(14)6-13(3,4)5/h10H,6-7H2,1-5H3,(H,15,17)
InChIKeyZYKMNMBHOVHXKB-UHFFFAOYSA-N
XLogP3.22
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833856
N-(2-chloropropyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114296555
N-(3-bromo-2-methylpropyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114313428
N-(2-methoxyethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 110684796
N-(2-cyanopropyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 79026402
N-[(2R)-2-(ethylamino)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 120651676
(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 81362291
N-(2-amino-2-cyclopropylethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 115301105
methyl 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]propanoate
CID 79026371
4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
CID 81364652
N-(5-hydroxypentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 107318424
N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 119524175

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 107156647) is N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)NCC(Br)CC(C)(C)C)o1.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is ZYKMNMBHOVHXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-8-11(18-9(2)16-8)12(17)15-7-10(14)6-13(3,4)5/h10H,6-7H2,1-5H3,(H,15,17).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 317.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 107156647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).