[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate

C21H19FN2O5S — CID 26061618

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1nc(-c2ccc(F)cc2)no1)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C21H19FN2O5S/c22-16-10-8-15(9-11-16)19-23-18(29-24-19)14-28-20(25)21(12-4-5-13-21)30(26,27)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-14H2
InChIKeyPLGCBVXUMMTZTE-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.71
Rot. Bonds6

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate (PubChem CID 26061618) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
PubChem CID26061618
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1nc(-c2ccc(F)cc2)no1)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C21H19FN2O5S/c22-16-10-8-15(9-11-16)19-23-18(29-24-19)14-28-20(25)21(12-4-5-13-21)30(26,27)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-14H2
InChIKeyPLGCBVXUMMTZTE-UHFFFAOYSA-N
XLogP3.71
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
CID 18171214
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30028981
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98411556
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 30927370
[(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
CID 87692218
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 17493708
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42983453
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 42915833
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46806056

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate (CID 26061618) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate is O=C(OCc1nc(-c2ccc(F)cc2)no1)C1(S(=O)(=O)c2ccccc2)CCCC1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The InChIKey is PLGCBVXUMMTZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c22-16-10-8-15(9-11-16)19-23-18(29-24-19)14-28-20(25)21(12-4-5-13-21)30(26,27)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-14H2.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 26061618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).