1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C18H24N2O3S — CID 72851703

IUPAC1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCSc1ccccc1CN1CCC2(CC1)C(C(=O)O)CC(=O)N2C
InChIInChI=1S/C18H24N2O3S/c1-19-16(21)11-14(17(22)23)18(19)7-9-20(10-8-18)12-13-5-3-4-6-15(13)24-2/h3-6,14H,7-12H2,1-2H3,(H,22,23)
InChIKeyLZSIYKDCXBJYET-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.31
Rot. Bonds4

About 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72851703) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72851703
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCSc1ccccc1CN1CCC2(CC1)C(C(=O)O)CC(=O)N2C
InChIInChI=1S/C18H24N2O3S/c1-19-16(21)11-14(17(22)23)18(19)7-9-20(10-8-18)12-13-5-3-4-6-15(13)24-2/h3-6,14H,7-12H2,1-2H3,(H,22,23)
InChIKeyLZSIYKDCXBJYET-UHFFFAOYSA-N
XLogP2.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid 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 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72851703) is 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CSc1ccccc1CN1CCC2(CC1)C(C(=O)O)CC(=O)N2C.
What is the InChIKey of 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is LZSIYKDCXBJYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-19-16(21)11-14(17(22)23)18(19)7-9-20(10-8-18)12-13-5-3-4-6-15(13)24-2/h3-6,14H,7-12H2,1-2H3,(H,22,23).
What are the key properties of 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 348.47 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[(2-methylsulfanylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72851703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).