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

C20H18FN3O4S2 — CID 146066472

IUPAC1-[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
SMILESO=C(Cc1cccs1)N1CC2(C1)C(c1nc(-c3ccc(F)cc3)no1)CCS2(=O)=O
InChIInChI=1S/C20H18FN3O4S2/c21-14-5-3-13(4-6-14)18-22-19(28-23-18)16-7-9-30(26,27)20(16)11-24(12-20)17(25)10-15-2-1-8-29-15/h1-6,8,16H,7,9-12H2
InChIKeyBMZGWDBARZYTRF-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.66
Rot. Bonds4

About 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

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 (PubChem CID 146066472) has the molecular formula C20H18FN3O4S2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146066472
Molecular FormulaC20H18FN3O4S2
Molecular Weight447.51 g/mol
Exact Mass447.07
IUPAC Name1-[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
SMILESO=C(Cc1cccs1)N1CC2(C1)C(c1nc(-c3ccc(F)cc3)no1)CCS2(=O)=O
InChIInChI=1S/C20H18FN3O4S2/c21-14-5-3-13(4-6-14)18-22-19(28-23-18)16-7-9-30(26,27)20(16)11-24(12-20)17(25)10-15-2-1-8-29-15/h1-6,8,16H,7,9-12H2
InChIKeyBMZGWDBARZYTRF-UHFFFAOYSA-N
XLogP2.66
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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
1-[5,5-dioxo-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(4-methoxyphenyl)ethanone
CID 146066446
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 42764789
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 118712627
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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 87051841
2-thiophen-2-yl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 1453694
1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone
CID 91920029
1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 3226096
1-[3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 655180
1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 1457006
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 29213758

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cccs1)N1CC2(C1)C(c1nc(-c3ccc(F)cc3)no1)CCS2(=O)=O.
What is the InChIKey of 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?
The InChIKey is BMZGWDBARZYTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S2/c21-14-5-3-13(4-6-14)18-22-19(28-23-18)16-7-9-30(26,27)20(16)11-24(12-20)17(25)10-15-2-1-8-29-15/h1-6,8,16H,7,9-12H2.
What are the key properties of 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?
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 has a molecular weight of 447.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146066472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).