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

C20H19N3O4S2 — CID 146073622

IUPAC[8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone
SMILESCc1cccc(-c2noc(C3CCS(=O)(=O)C34CN(C(=O)c3ccsc3)C4)n2)c1
InChIInChI=1S/C20H19N3O4S2/c1-13-3-2-4-14(9-13)17-21-18(27-22-17)16-6-8-29(25,26)20(16)11-23(12-20)19(24)15-5-7-28-10-15/h2-5,7,9-10,16H,6,8,11-12H2,1H3
InChIKeyQYOTWOJNFQWOMR-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.90
Rot. Bonds3

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

[8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone (PubChem CID 146073622) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone
PubChem CID146073622
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name[8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone
SMILESCc1cccc(-c2noc(C3CCS(=O)(=O)C34CN(C(=O)c3ccsc3)C4)n2)c1
InChIInChI=1S/C20H19N3O4S2/c1-13-3-2-4-14(9-13)17-21-18(27-22-17)16-6-8-29(25,26)20(16)11-23(12-20)19(24)15-5-7-28-10-15/h2-5,7,9-10,16H,6,8,11-12H2,1H3
InChIKeyQYOTWOJNFQWOMR-UHFFFAOYSA-N
XLogP2.90
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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
N-(3-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 71784312
N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl]thiophene-3-carboxamide
CID 53163830
(3-chlorophenyl)-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3912451
(4-butylphenyl)-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3578893
3-(3-methylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42585272
cyclopentyl-[(2S)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 812405
N-(2,4-dimethylphenyl)-2-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetamide
CID 53152305
2-methoxy-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 3879155
(3-methoxyphenyl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 71784245
3-(3-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780773

Frequently Asked Questions

What is the IUPAC name of [8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone?
The IUPAC name of [8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone (CID 146073622) is [8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone is Cc1cccc(-c2noc(C3CCS(=O)(=O)C34CN(C(=O)c3ccsc3)C4)n2)c1.
What is the InChIKey of [8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone?
The InChIKey is QYOTWOJNFQWOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-13-3-2-4-14(9-13)17-21-18(27-22-17)16-6-8-29(25,26)20(16)11-23(12-20)19(24)15-5-7-28-10-15/h2-5,7,9-10,16H,6,8,11-12H2,1H3.
What are the key properties of [8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone?
[8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone has a molecular weight of 429.52 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 146073622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).