N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C19H26FN4O4S+ — CID 8690281

IUPACN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)on1
InChIInChI=1S/C19H25FN4O4S/c1-19(2,3)16-12-18(28-22-16)21-17(25)13-23-8-10-24(11-9-23)29(26,27)15-7-5-4-6-14(15)20/h4-7,12H,8-11,13H2,1-3H3,(H,21,25)/p+1
InChIKeyXPOKZYHOOYETTD-UHFFFAOYSA-O
MW425.51 g/mol
LogP0.64
Rot. Bonds5

About N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8690281) has the molecular formula C19H26FN4O4S+ and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8690281
Molecular FormulaC19H26FN4O4S+
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)on1
InChIInChI=1S/C19H25FN4O4S/c1-19(2,3)16-12-18(28-22-16)21-17(25)13-23-8-10-24(11-9-23)29(26,27)15-7-5-4-6-14(15)20/h4-7,12H,8-11,13H2,1-3H3,(H,21,25)/p+1
InChIKeyXPOKZYHOOYETTD-UHFFFAOYSA-O
XLogP0.64
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134695
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549689
N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8690315
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8692063
N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2685906
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8796891
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 2698133
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9347417

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8690281) is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CC(C)(C)c1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)on1.
What is the InChIKey of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is XPOKZYHOOYETTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25FN4O4S/c1-19(2,3)16-12-18(28-22-16)21-17(25)13-23-8-10-24(11-9-23)29(26,27)15-7-5-4-6-14(15)20/h4-7,12H,8-11,13H2,1-3H3,(H,21,25)/p+1.
What are the key properties of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 425.51 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8690281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).