3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide

C21H27NO3S — CID 20861366

IUPAC3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCSc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1
InChIInChI=1S/C21H27NO3S/c1-14-8-11-21(12-9-14)18(15(2)20(24)25-21)19(23)22-13-10-16-4-6-17(26-3)7-5-16/h4-7,14H,8-13H2,1-3H3,(H,22,23)
InChIKeyNBWBJOPIFFUMBY-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.89
Rot. Bonds5

About 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide

3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 20861366) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound Name3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID20861366
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCSc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1
InChIInChI=1S/C21H27NO3S/c1-14-8-11-21(12-9-14)18(15(2)20(24)25-21)19(23)22-13-10-16-4-6-17(26-3)7-5-16/h4-7,14H,8-13H2,1-3H3,(H,22,23)
InChIKeyNBWBJOPIFFUMBY-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide (CID 20861366) is 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide is CSc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1.
What is the InChIKey of 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is NBWBJOPIFFUMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-14-8-11-21(12-9-14)18(15(2)20(24)25-21)19(23)22-13-10-16-4-6-17(26-3)7-5-16/h4-7,14H,8-13H2,1-3H3,(H,22,23).
What are the key properties of 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide?
3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 20861366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).