4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C17H22N2O4S — CID 91923789

IUPAC4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1cccc(CC(=O)N2CCC3(CC2)N(C)C(=O)CS3(=O)=O)c1
InChIInChI=1S/C17H22N2O4S/c1-13-4-3-5-14(10-13)11-15(20)19-8-6-17(7-9-19)18(2)16(21)12-24(17,22)23/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyWNGMERDMYMNCFK-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.74
Rot. Bonds2

About 4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91923789) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91923789
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1cccc(CC(=O)N2CCC3(CC2)N(C)C(=O)CS3(=O)=O)c1
InChIInChI=1S/C17H22N2O4S/c1-13-4-3-5-14(10-13)11-15(20)19-8-6-17(7-9-19)18(2)16(21)12-24(17,22)23/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyWNGMERDMYMNCFK-UHFFFAOYSA-N
XLogP0.74
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91923789) is 4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is Cc1cccc(CC(=O)N2CCC3(CC2)N(C)C(=O)CS3(=O)=O)c1.
What is the InChIKey of 4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is WNGMERDMYMNCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-13-4-3-5-14(10-13)11-15(20)19-8-6-17(7-9-19)18(2)16(21)12-24(17,22)23/h3-5,10H,6-9,11-12H2,1-2H3.
What are the key properties of 4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 350.44 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-[2-(3-methylphenyl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91923789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).