(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine

C21H25ClFN3O3S — CID 24768547

IUPAC(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1
InChIKeyXCCSSVMRGIQMGF-LPHOPBHVSA-N
MW453.97 g/mol
LogP4.80
Rot. Bonds7

About (2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine

(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine (PubChem CID 24768547) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is (2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine.

Molecular Properties

Compound Name(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
PubChem CID24768547
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC Name(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
SMILESCS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1
InChIKeyXCCSSVMRGIQMGF-LPHOPBHVSA-N
XLogP4.80
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

alpha-Amino acid pyrrolidide 28
CID 11603996
alpha-Amino acid pyrrolidide 38
CID 91895856
alpha-Amino acid pyrrolidide 40
CID 91895858
[(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cycloprop-2-en-1-yl-1-fluorobutan-2-yl]azanium
CID 44629663
(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine;2,2,2-trifluoroacetic acid
CID 49797455
(2S,3S)-2-amino-3-(3-(2-chloro-4-(methylsulfonyl)phenyl)-1,2,4-oxadiazol-5-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 23645721
(2R,3R)-3-(3-(2-chloro-4-(methylsulfonyl)phenyl)-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 44561155
3-(2-Chloro-4-methylsulfonylphenyl)-5-(3-cyclopentylidene-3-fluoro-2-methylpropyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 46905991
(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797194
(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797195
(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-5-methylhexan-1-one;2,2,2-trifluoroacetic acid
CID 49797196
(2S,3S)-2-amino-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid
CID 49797451

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine?
The IUPAC name of (2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine (CID 24768547) is (2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine.
What is the SMILES notation for (2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine?
The canonical SMILES for (2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine is CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.
What is the InChIKey of (2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine?
The InChIKey is XCCSSVMRGIQMGF-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine?
(2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine has a molecular weight of 453.97 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[3-(2-chloro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine is sourced from PubChem (CID 24768547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).