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

C16H17N3O4S — CID 31574507

IUPAC4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CN2C(=O)N[C@]3(CCSC3)C2=O)cc1
InChIInChI=1S/C16H17N3O4S/c17-7-11-1-3-13(4-2-11)23-9-12(20)8-19-14(21)16(18-15(19)22)5-6-24-10-16/h1-4,12,20H,5-6,8-10H2,(H,18,22)/t12-,16+/m1/s1
InChIKeyUJHAQCAICPQWFR-WBMJQRKESA-N
MW347.40 g/mol
LogP0.73
Rot. Bonds5

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

4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile (PubChem CID 31574507) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile
PubChem CID31574507
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CN2C(=O)N[C@]3(CCSC3)C2=O)cc1
InChIInChI=1S/C16H17N3O4S/c17-7-11-1-3-13(4-2-11)23-9-12(20)8-19-14(21)16(18-15(19)22)5-6-24-10-16/h1-4,12,20H,5-6,8-10H2,(H,18,22)/t12-,16+/m1/s1
InChIKeyUJHAQCAICPQWFR-WBMJQRKESA-N
XLogP0.73
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile
CID 18086925
(5R)-3-[(2R)-2-hydroxy-3-phenoxypropyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31574475
4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18086907
3-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 31569830
3-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 92794477
(5R)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 94799111
4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55410147
3-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 18086921
3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979131
3'-[2-hydroxy-3-(4-phenylphenoxy)propyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 112796191
3-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 769267
(5S)-3-(2-phenoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30668854

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile (CID 31574507) is 4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OC[C@H](O)CN2C(=O)N[C@]3(CCSC3)C2=O)cc1.
What is the InChIKey of 4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is UJHAQCAICPQWFR-WBMJQRKESA-N. The full InChI is InChI=1S/C16H17N3O4S/c17-7-11-1-3-13(4-2-11)23-9-12(20)8-19-14(21)16(18-15(19)22)5-6-24-10-16/h1-4,12,20H,5-6,8-10H2,(H,18,22)/t12-,16+/m1/s1.
What are the key properties of 4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile?
4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 347.40 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 31574507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).