4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile

C15H15N3O3S — CID 2548392

IUPAC4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2C(=O)N[C@@]3(CCSC3)C2=O)cc1
InChIInChI=1S/C15H15N3O3S/c16-9-11-1-3-12(4-2-11)21-7-6-18-13(19)15(17-14(18)20)5-8-22-10-15/h1-4H,5-8,10H2,(H,17,20)/t15-/m1/s1
InChIKeyZZDBJWXUIXOURS-OAHLLOKOSA-N
MW317.37 g/mol
LogP1.36
Rot. Bonds4

About 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile

4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile (PubChem CID 2548392) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile
PubChem CID2548392
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2C(=O)N[C@@]3(CCSC3)C2=O)cc1
InChIInChI=1S/C15H15N3O3S/c16-9-11-1-3-12(4-2-11)21-7-6-18-13(19)15(17-14(18)20)5-8-22-10-15/h1-4H,5-8,10H2,(H,17,20)/t15-/m1/s1
InChIKeyZZDBJWXUIXOURS-OAHLLOKOSA-N
XLogP1.36
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979131
(5S)-3-(2-phenoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30668854
4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile
CID 31574507
methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate
CID 51964989
(5R)-3-(2-methoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35422277
4-[2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]ethoxy]benzonitrile
CID 51447055
4-[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
CID 46641129
3-[2-(4-bromophenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622476
3-[2-(4-propoxyphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7610137
4-[2-[4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]ethoxy]benzonitrile
CID 46816762
4-[2-[4-methyl-2,5-dioxo-4-(4-propylphenyl)imidazolidin-1-yl]ethoxy]benzonitrile
CID 46815424
4-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)ethoxy]benzonitrile
CID 55326801

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile (CID 2548392) is 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile is N#Cc1ccc(OCCN2C(=O)N[C@@]3(CCSC3)C2=O)cc1.
What is the InChIKey of 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile?
The InChIKey is ZZDBJWXUIXOURS-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15N3O3S/c16-9-11-1-3-12(4-2-11)21-7-6-18-13(19)15(17-14(18)20)5-8-22-10-15/h1-4H,5-8,10H2,(H,17,20)/t15-/m1/s1.
What are the key properties of 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile?
4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile has a molecular weight of 317.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile is sourced from PubChem (CID 2548392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).