3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C23H27N3O2S — CID 26224503

IUPAC3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCSc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3C)cc1
InChIInChI=1S/C23H27N3O2S/c1-24-22(28)26(17-18-6-4-3-5-7-18)21(27)23(24)12-14-25(15-13-23)16-19-8-10-20(29-2)11-9-19/h3-11H,12-17H2,1-2H3
InChIKeyWDSDNUADDQJTON-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.84
Rot. Bonds5

About 3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26224503) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26224503
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCSc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3C)cc1
InChIInChI=1S/C23H27N3O2S/c1-24-22(28)26(17-18-6-4-3-5-7-18)21(27)23(24)12-14-25(15-13-23)16-19-8-10-20(29-2)11-9-19/h3-11H,12-17H2,1-2H3
InChIKeyWDSDNUADDQJTON-UHFFFAOYSA-N
XLogP3.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(2-phenylethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26234591
3-benzyl-8-[(2S)-butan-2-yl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26224764
3-benzyl-8-[(2R)-1-hydroxypropan-2-yl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26141030
1-methyl-3-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26147707
1-methyl-8-(2-methylpropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26229873
1-methyl-3-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136009
8-(furan-3-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26231515
1,8-dibenzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26143670
3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26229840
8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26147360
8-[(3,5-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane;1-methylpyrrole
CID 143341319
8-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 143341336

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26224503) is 3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CSc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3C)cc1.
What is the InChIKey of 3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is WDSDNUADDQJTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-24-22(28)26(17-18-6-4-3-5-7-18)21(27)23(24)12-14-25(15-13-23)16-19-8-10-20(29-2)11-9-19/h3-11H,12-17H2,1-2H3.
What are the key properties of 3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 409.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-methyl-8-[(4-methylsulfanylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26224503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).