(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C23H24N4O5S — CID 58847248

IUPAC(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H24N4O5S/c1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-33-18)9-15(16)10-23(19(27)13(2)32-12)20(29)25-22(31)26-21(23)30/h3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H2,25,26,29,30,31)/t12-,13+,19-/m1/s1
InChIKeyISAXXKAIOMXRJL-QHRIQVFBSA-N
MW468.54 g/mol
LogP1.85
Rot. Bonds4

About (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 58847248) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID58847248
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC[C@@H]1CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H24N4O5S/c1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-33-18)9-15(16)10-23(19(27)13(2)32-12)20(29)25-22(31)26-21(23)30/h3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H2,25,26,29,30,31)/t12-,13+,19-/m1/s1
InChIKeyISAXXKAIOMXRJL-QHRIQVFBSA-N
XLogP1.85
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The IUPAC name of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 58847248) is (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The canonical SMILES for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is C[C@@H]1CN2c3ccc(C(=O)CCc4nccs4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The InChIKey is ISAXXKAIOMXRJL-QHRIQVFBSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-12-11-27-16-4-3-14(17(28)5-6-18-24-7-8-33-18)9-15(16)10-23(19(27)13(2)32-12)20(29)25-22(31)26-21(23)30/h3-4,7-9,12-13,19H,5-6,10-11H2,1-2H3,(H2,25,26,29,30,31)/t12-,13+,19-/m1/s1.
What are the key properties of (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 468.54 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S,4'aS)-2',4'-dimethyl-8'-[3-(1,3-thiazol-2-yl)propanoyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 58847248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).