3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole

C21H25FN4O3S — CID 92589686

IUPAC3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole
SMILESCCn1ncc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)on2)c1C
InChIInChI=1S/C21H25FN4O3S/c1-3-25-15(2)21(14-23-25)30(27,28)26-12-6-4-5-7-19(26)18-13-20(29-24-18)16-8-10-17(22)11-9-16/h8-11,13-14,19H,3-7,12H2,1-2H3/t19-/m1/s1
InChIKeyFHSXHMYBCSHEQU-LJQANCHMSA-N
MW432.52 g/mol
LogP4.31
Rot. Bonds5

About 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole

3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole (PubChem CID 92589686) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole
PubChem CID92589686
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole
SMILESCCn1ncc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)on2)c1C
InChIInChI=1S/C21H25FN4O3S/c1-3-25-15(2)21(14-23-25)30(27,28)26-12-6-4-5-7-19(26)18-13-20(29-24-18)16-8-10-17(22)11-9-16/h8-11,13-14,19H,3-7,12H2,1-2H3/t19-/m1/s1
InChIKeyFHSXHMYBCSHEQU-LJQANCHMSA-N
XLogP4.31
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole?
The IUPAC name of 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole (CID 92589686) is 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole.
What is the SMILES notation for 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole?
The canonical SMILES for 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole is CCn1ncc(S(=O)(=O)N2CCCCC[C@@H]2c2cc(-c3ccc(F)cc3)on2)c1C.
What is the InChIKey of 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole?
The InChIKey is FHSXHMYBCSHEQU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-3-25-15(2)21(14-23-25)30(27,28)26-12-6-4-5-7-19(26)18-13-20(29-24-18)16-8-10-17(22)11-9-16/h8-11,13-14,19H,3-7,12H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole?
3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole has a molecular weight of 432.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole is sourced from PubChem (CID 92589686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).