1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone

C22H27N3O5S — CID 146066427

IUPAC1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CC2(C1)C(c1nc(C3CCCC3)no1)CCS2(=O)=O
InChIInChI=1S/C22H27N3O5S/c26-19(13-29-12-16-6-2-1-3-7-16)25-14-22(15-25)18(10-11-31(22,27)28)21-23-20(24-30-21)17-8-4-5-9-17/h1-3,6-7,17-18H,4-5,8-15H2
InChIKeyNMKMGDVFMUDNGU-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.43
Rot. Bonds6

About 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone

1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone (PubChem CID 146066427) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone
PubChem CID146066427
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CC2(C1)C(c1nc(C3CCCC3)no1)CCS2(=O)=O
InChIInChI=1S/C22H27N3O5S/c26-19(13-29-12-16-6-2-1-3-7-16)25-14-22(15-25)18(10-11-31(22,27)28)21-23-20(24-30-21)17-8-4-5-9-17/h1-3,6-7,17-18H,4-5,8-15H2
InChIKeyNMKMGDVFMUDNGU-UHFFFAOYSA-N
XLogP2.43
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone with MolForge

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Related Compounds

1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone
CID 146066422
[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methyl-2-pyridinyl)methanone
CID 146066431
2-cyclohexyl-1-[3-[5-(phenylmethoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 91920623
1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-ethylbutan-1-one
CID 146066450
benzyl (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 66855550
N-benzyl-3-[5-(phenylmethoxymethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxamide
CID 91907968
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 90564568
1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
CID 99876857
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
[8-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(furan-2-yl)methanone
CID 146073636
1-[8-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone
CID 146066472
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone (CID 146066427) is 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CC2(C1)C(c1nc(C3CCCC3)no1)CCS2(=O)=O.
What is the InChIKey of 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone?
The InChIKey is NMKMGDVFMUDNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c26-19(13-29-12-16-6-2-1-3-7-16)25-14-22(15-25)18(10-11-31(22,27)28)21-23-20(24-30-21)17-8-4-5-9-17/h1-3,6-7,17-18H,4-5,8-15H2.
What are the key properties of 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone?
1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone has a molecular weight of 445.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 146066427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).