3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole

C21H19ClFN3O3S — CID 95311418

IUPAC3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccc(F)c1)N1CCC2(CC1)C[C@@H]2c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C21H19ClFN3O3S/c22-15-4-1-3-14(11-15)19-24-20(29-25-19)18-13-21(18)7-9-26(10-8-21)30(27,28)17-6-2-5-16(23)12-17/h1-6,11-12,18H,7-10,13H2/t18-/m1/s1
InChIKeyYTNGEMKZONKIQD-GOSISDBHSA-N
MW447.92 g/mol
LogP4.49
Rot. Bonds4

About 3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole

3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole (PubChem CID 95311418) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole
PubChem CID95311418
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccc(F)c1)N1CCC2(CC1)C[C@@H]2c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C21H19ClFN3O3S/c22-15-4-1-3-14(11-15)19-24-20(29-25-19)18-13-21(18)7-9-26(10-8-21)30(27,28)17-6-2-5-16(23)12-17/h1-6,11-12,18H,7-10,13H2/t18-/m1/s1
InChIKeyYTNGEMKZONKIQD-GOSISDBHSA-N
XLogP4.49
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(benzenesulfonyl)azetidin-3-yl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 121095496
2-[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]-1,3-benzoxazole
CID 95315437
(2S)-4-(3-fluorophenyl)sulfonyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)morpholine
CID 92575837
3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole
CID 121095503
3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 126786540
3-(3-chlorophenyl)-5-[6-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 126776984
3-(3-chlorophenyl)-5-[(2R)-6-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole
CID 95311347
3-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]benzamide;hydrochloride
CID 86771426
3-(3-chlorophenyl)-5-[(2S)-6-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole
CID 95331224
3-butyl-5-[[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-azaspiro[2.5]octan-6-yl]methyl]-1,2,4-oxadiazole
CID 95312319
3-(3-chlorophenyl)-5-[6-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 56804565
5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 3225926

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole (CID 95311418) is 3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole is O=S(=O)(c1cccc(F)c1)N1CCC2(CC1)C[C@@H]2c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole?
The InChIKey is YTNGEMKZONKIQD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c22-15-4-1-3-14(11-15)19-24-20(29-25-19)18-13-21(18)7-9-26(10-8-21)30(27,28)17-6-2-5-16(23)12-17/h1-6,11-12,18H,7-10,13H2/t18-/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole has a molecular weight of 447.92 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(2S)-6-(3-fluorophenyl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 95311418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).