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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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).