3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C13H18N4O3S — CID 43046583

IUPAC3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCCCCc1noc(CN2C(=O)NC3(CCSC3)C2=O)n1
InChIInChI=1S/C13H18N4O3S/c1-2-3-4-9-14-10(20-16-9)7-17-11(18)13(15-12(17)19)5-6-21-8-13/h2-8H2,1H3,(H,15,19)
InChIKeyYYMOXPUHNHPBPK-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.34
Rot. Bonds5

About 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 43046583) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID43046583
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCCCCc1noc(CN2C(=O)NC3(CCSC3)C2=O)n1
InChIInChI=1S/C13H18N4O3S/c1-2-3-4-9-14-10(20-16-9)7-17-11(18)13(15-12(17)19)5-6-21-8-13/h2-8H2,1H3,(H,15,19)
InChIKeyYYMOXPUHNHPBPK-UHFFFAOYSA-N
XLogP1.34
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 36537561
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 46529339
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42960204
(5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30471857
(5R)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 36526371
(4R)-3'-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 36509633
(5S)-3-[(2-chlorophenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30479318
(5R)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-5-propylimidazolidine-2,4-dione
CID 94870336
(5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 95343380
(5R)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 94176311
(5R)-3-[(4-methylsulfanylphenyl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31276425
3-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 120861919

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 43046583) is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is CCCCc1noc(CN2C(=O)NC3(CCSC3)C2=O)n1.
What is the InChIKey of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is YYMOXPUHNHPBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-2-3-4-9-14-10(20-16-9)7-17-11(18)13(15-12(17)19)5-6-21-8-13/h2-8H2,1H3,(H,15,19).
What are the key properties of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 310.38 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 43046583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).