(5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione

C11H12N2O3S — CID 96529375

IUPAC(5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1C[C@]2(CCSC2)C(=O)N1Cc1ccon1
InChIInChI=1S/C11H12N2O3S/c14-9-5-11(2-4-17-7-11)10(15)13(9)6-8-1-3-16-12-8/h1,3H,2,4-7H2/t11-/m0/s1
InChIKeyQCRFXBZUDLUBJX-NSHDSACASA-N
MW252.29 g/mol
LogP1.06
Rot. Bonds2

About (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione

(5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 96529375) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name(5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID96529375
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name(5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1C[C@]2(CCSC2)C(=O)N1Cc1ccon1
InChIInChI=1S/C11H12N2O3S/c14-9-5-11(2-4-17-7-11)10(15)13(9)6-8-1-3-16-12-8/h1,3H,2,4-7H2/t11-/m0/s1
InChIKeyQCRFXBZUDLUBJX-NSHDSACASA-N
XLogP1.06
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione with MolForge

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Related Compounds

2-(1,2-Oxazol-3-ylmethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-1-one
CID 146652613
2-(1,2-Oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 71861728
2-(1,2-Oxazol-3-ylmethyl)-2-azaspiro[4.5]decane-1,3-dione
CID 78881867
(5R)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione
CID 96529376
N-(1,2-oxazol-3-ylmethyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107032989
3-(1,2-Oxazol-3-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 126987334
4-Methyl-3-(1,2-oxazol-3-ylmethyl)-1,3-thiazol-2-one
CID 130610585
S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667872
1-(1,2-Oxazol-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671201
S-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706277
1-(1,2-Oxazol-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709603

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione (CID 96529375) is (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione is O=C1C[C@]2(CCSC2)C(=O)N1Cc1ccon1.
What is the InChIKey of (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is QCRFXBZUDLUBJX-NSHDSACASA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-9-5-11(2-4-17-7-11)10(15)13(9)6-8-1-3-16-12-8/h1,3H,2,4-7H2/t11-/m0/s1.
What are the key properties of (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione?
(5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 252.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(1,2-oxazol-3-ylmethyl)-7-thia-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 96529375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).