(5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione

C17H15FN2O3S — CID 97077476

IUPAC(5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1C[C@@]2(CCSC2)C(=O)N1Cc1coc(-c2cccc(F)c2)n1
InChIInChI=1S/C17H15FN2O3S/c18-12-3-1-2-11(6-12)15-19-13(9-23-15)8-20-14(21)7-17(16(20)22)4-5-24-10-17/h1-3,6,9H,4-5,7-8,10H2/t17-/m1/s1
InChIKeyPVGXVAOWQUIHOI-QGZVFWFLSA-N
MW346.38 g/mol
LogP2.86
Rot. Bonds3

About (5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione

(5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 97077476) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is (5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name(5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID97077476
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name(5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1C[C@@]2(CCSC2)C(=O)N1Cc1coc(-c2cccc(F)c2)n1
InChIInChI=1S/C17H15FN2O3S/c18-12-3-1-2-11(6-12)15-19-13(9-23-15)8-20-14(21)7-17(16(20)22)4-5-24-10-17/h1-3,6,9H,4-5,7-8,10H2/t17-/m1/s1
InChIKeyPVGXVAOWQUIHOI-QGZVFWFLSA-N
XLogP2.86
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.86
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
2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 71924992
(5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 96529375
1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]azetidin-3-amine
CID 65249857
(7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 34062304
2-[(3-fluorophenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 11507200
(2S,5R)-4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2,5-dimethylmorpholine
CID 94066350
3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 60561572
[1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanol
CID 60768867
4-[(2,2-dimethylpiperazin-1-yl)methyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 65462999
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 75392462
4-[(2-benzylpyrrolidin-1-yl)methyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 47025430

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of (5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione (CID 97077476) is (5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for (5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for (5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione is O=C1C[C@@]2(CCSC2)C(=O)N1Cc1coc(-c2cccc(F)c2)n1.
What is the InChIKey of (5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is PVGXVAOWQUIHOI-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c18-12-3-1-2-11(6-12)15-19-13(9-23-15)8-20-14(21)7-17(16(20)22)4-5-24-10-17/h1-3,6,9H,4-5,7-8,10H2/t17-/m1/s1.
What are the key properties of (5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
(5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 346.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-thia-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 97077476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).