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

C21H25FN4O3S — CID 46955584

IUPAC3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole
SMILESCCn1ncc(S(=O)(=O)N2CCCCCC2c2cc(-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
InChIKeyFHSXHMYBCSHEQU-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.31
Rot. Bonds5

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

3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole (PubChem CID 46955584) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole
PubChem CID46955584
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole
SMILESCCn1ncc(S(=O)(=O)N2CCCCCC2c2cc(-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
InChIKeyFHSXHMYBCSHEQU-UHFFFAOYSA-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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Related Compounds

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5-methyl-N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-phenylpyrazole-4-sulfonamide
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3,5-Dimethyl-4-[[2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-1,2-oxazole
CID 53186373
3,5-Dimethyl-4-{[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrazolo[1,5-A][1,4]diazepin-5(6H)-YL]sulfonyl}isoxazole
CID 53186376
5-(5-isoxazolyl)-2-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzenesulfonamide hydrochloride
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3-[2-[1-Methyl-5-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrazol-4-yl]ethynyl]benzenesulfonamide
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1-[5-(4-Fluorophenyl)-1,2-oxazol-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 58128748
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 67198630
N-ethyl-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 67200926

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole?
The IUPAC name of 3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole (CID 46955584) is 3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole.
What is the SMILES notation for 3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole?
The canonical SMILES for 3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole is CCn1ncc(S(=O)(=O)N2CCCCCC2c2cc(-c3ccc(F)cc3)on2)c1C.
What is the InChIKey of 3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole?
The InChIKey is FHSXHMYBCSHEQU-UHFFFAOYSA-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.
What are the key properties of 3-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole?
3-[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-[1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylazepan-2-yl]-5-(4-fluorophenyl)-1,2-oxazole is sourced from PubChem (CID 46955584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).