6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide

C23H28N2O4S — CID 126465484

IUPAC6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1ccc(NC(=O)C2CC23CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC3)cc1
InChIInChI=1S/C23H28N2O4S/c1-22(2)13-16(26)12-19(29-22)21(28)25-10-8-23(9-11-25)14-18(23)20(27)24-15-4-6-17(30-3)7-5-15/h4-7,12,18H,8-11,13-14H2,1-3H3,(H,24,27)
InChIKeyREOBMAIJOXWMFG-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.63
Rot. Bonds4

About 6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide

6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 126465484) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID126465484
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1ccc(NC(=O)C2CC23CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC3)cc1
InChIInChI=1S/C23H28N2O4S/c1-22(2)13-16(26)12-19(29-22)21(28)25-10-8-23(9-11-25)14-18(23)20(27)24-15-4-6-17(30-3)7-5-15/h4-7,12,18H,8-11,13-14H2,1-3H3,(H,24,27)
InChIKeyREOBMAIJOXWMFG-UHFFFAOYSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 126465484) is 6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide is CSc1ccc(NC(=O)C2CC23CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC3)cc1.
What is the InChIKey of 6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is REOBMAIJOXWMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-22(2)13-16(26)12-19(29-22)21(28)25-10-8-23(9-11-25)14-18(23)20(27)24-15-4-6-17(30-3)7-5-15/h4-7,12,18H,8-11,13-14H2,1-3H3,(H,24,27).
What are the key properties of 6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 126465484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).