2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide

C14H14BrFN2O3S — CID 121350678

IUPAC2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide
SMILESCc1oc(-c2ccc(CBr)cc2)nc1CS(=O)CC(=O)NF
InChIInChI=1S/C14H14BrFN2O3S/c1-9-12(7-22(20)8-13(19)18-16)17-14(21-9)11-4-2-10(6-15)3-5-11/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyWWQNMUZSLWBADK-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.79
Rot. Bonds6

About 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide

2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide (PubChem CID 121350678) has the molecular formula C14H14BrFN2O3S and a molecular weight of 389.25 g/mol. Its IUPAC name is 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide.

Molecular Properties

Compound Name2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide
PubChem CID121350678
Molecular FormulaC14H14BrFN2O3S
Molecular Weight389.25 g/mol
Exact Mass387.99
IUPAC Name2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide
SMILESCc1oc(-c2ccc(CBr)cc2)nc1CS(=O)CC(=O)NF
InChIInChI=1S/C14H14BrFN2O3S/c1-9-12(7-22(20)8-13(19)18-16)17-14(21-9)11-4-2-10(6-15)3-5-11/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyWWQNMUZSLWBADK-UHFFFAOYSA-N
XLogP2.79
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92662652
N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5309194
N-[2-(diethylamino)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 3243327
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 5075482
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cyclopropylacetamide
CID 3644918
N-[(2-chlorophenyl)methyl]-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 4231073
1-(4-bromo-3-methylphenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]propan-2-one
CID 161121500
N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92504115
N-(furan-2-ylmethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5308291
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 20860380
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92697037
2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92662632

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide?
The IUPAC name of 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide (CID 121350678) is 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide.
What is the SMILES notation for 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide?
The canonical SMILES for 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide is Cc1oc(-c2ccc(CBr)cc2)nc1CS(=O)CC(=O)NF.
What is the InChIKey of 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide?
The InChIKey is WWQNMUZSLWBADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3S/c1-9-12(7-22(20)8-13(19)18-16)17-14(21-9)11-4-2-10(6-15)3-5-11/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide?
2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide has a molecular weight of 389.25 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide is sourced from PubChem (CID 121350678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).