2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione

C17H16N2O3S — CID 71924992

IUPAC2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCSC2)C(=O)N1Cc1coc(-c2ccccc2)n1
InChIInChI=1S/C17H16N2O3S/c20-14-8-17(6-7-23-11-17)16(21)19(14)9-13-10-22-15(18-13)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKeyDUAGUPLHGWRWCI-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.72
Rot. Bonds3

About 2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione

2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 71924992) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID71924992
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCSC2)C(=O)N1Cc1coc(-c2ccccc2)n1
InChIInChI=1S/C17H16N2O3S/c20-14-8-17(6-7-23-11-17)16(21)19(14)9-13-10-22-15(18-13)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKeyDUAGUPLHGWRWCI-UHFFFAOYSA-N
XLogP2.72
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 71924989
(5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 97077476
(5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 96529375
(5R)-2-[(4-methylphenyl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 129348676
5,5-diphenyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione
CID 29336701
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 75392462
(3S,4R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diol
CID 79411338
7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one
CID 71880430
2-(cyclohexylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 84599563
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9209344
(5S)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 51981221
N-hydroxy-3-oxo-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-benzoxazine-6-carboxamide
CID 126645857

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione (CID 71924992) is 2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCSC2)C(=O)N1Cc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is DUAGUPLHGWRWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-14-8-17(6-7-23-11-17)16(21)19(14)9-13-10-22-15(18-13)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2.
What are the key properties of 2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 328.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 71924992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).