2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid

C17H20F3N4O6S2+ — CID 175094005

IUPAC2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid
SMILESC[n+]1ccn(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H19N4O3S.CHF3O3S/c1-18-10-11-20(12-18)24(21,22)19-8-6-13(7-9-19)16-17-14-4-2-3-5-15(14)23-16;2-1(3,4)8(5,6)7/h2-5,10-13H,6-9H2,1H3;(H,5,6,7)/q+1;
InChIKeyQEAFEYPULAUETJ-UHFFFAOYSA-N
MW497.50 g/mol
LogP1.82
Rot. Bonds3

About 2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid

2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid (PubChem CID 175094005) has the molecular formula C17H20F3N4O6S2+ and a molecular weight of 497.50 g/mol. Its IUPAC name is 2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid
PubChem CID175094005
Molecular FormulaC17H20F3N4O6S2+
Molecular Weight497.50 g/mol
Exact Mass497.08
IUPAC Name2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid
SMILESC[n+]1ccn(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H19N4O3S.CHF3O3S/c1-18-10-11-20(12-18)24(21,22)19-8-6-13(7-9-19)16-17-14-4-2-3-5-15(14)23-16;2-1(3,4)8(5,6)7/h2-5,10-13H,6-9H2,1H3;(H,5,6,7)/q+1;
InChIKeyQEAFEYPULAUETJ-UHFFFAOYSA-N
XLogP1.82
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,3-benzoxazole
CID 21008046
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline
CID 20983588
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 31187279
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 51241050
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 95169474
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62856831
4-(1,3-benzoxazol-2-yl)-N-propylpiperidine-1-carboxamide
CID 3761940
4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 43815862
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291844
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid?
The IUPAC name of 2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid (CID 175094005) is 2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid?
The canonical SMILES for 2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid is C[n+]1ccn(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid?
The InChIKey is QEAFEYPULAUETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4O3S.CHF3O3S/c1-18-10-11-20(12-18)24(21,22)19-8-6-13(7-9-19)16-17-14-4-2-3-5-15(14)23-16;2-1(3,4)8(5,6)7/h2-5,10-13H,6-9H2,1H3;(H,5,6,7)/q+1;.
What are the key properties of 2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid?
2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid has a molecular weight of 497.50 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylimidazol-3-ium-1-yl)sulfonylpiperidin-4-yl]-1,3-benzoxazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 175094005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).