N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide

C22H23N3O5S — CID 91892551

IUPACN-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1
InChIInChI=1S/C22H23N3O5S/c26-19(23-14-16-4-2-1-3-5-16)18-8-6-17(7-9-18)15-25-20(27)22(24-21(25)28)10-12-31(29,30)13-11-22/h1-9H,10-15H2,(H,23,26)(H,24,28)
InChIKeyMIZSXQXUUSOBQT-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.62
Rot. Bonds5

About N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide

N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide (PubChem CID 91892551) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
PubChem CID91892551
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide
SMILESO=C(NCc1ccccc1)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1
InChIInChI=1S/C22H23N3O5S/c26-19(23-14-16-4-2-1-3-5-16)18-8-6-17(7-9-18)15-25-20(27)22(24-21(25)28)10-12-31(29,30)13-11-22/h1-9H,10-15H2,(H,23,26)(H,24,28)
InChIKeyMIZSXQXUUSOBQT-UHFFFAOYSA-N
XLogP1.62
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 175667222
3-[(4-phenylphenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4825856
N-benzyl-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 26465708
3-[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 110005115
7-[(4-benzoylphenyl)methyl]-2-hydroxy-5,7-diazaspiro[3.4]octane-6,8-dione
CID 167817067
8-benzoyl-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278820
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
N-benzyl-4-[(1-methylcyclohexanecarbonyl)amino]benzamide
CID 171979242
3-benzyl-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 27558311
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide
CID 4877614

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The IUPAC name of N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide (CID 91892551) is N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide is O=C(NCc1ccccc1)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1.
What is the InChIKey of N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
The InChIKey is MIZSXQXUUSOBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c26-19(23-14-16-4-2-1-3-5-16)18-8-6-17(7-9-18)15-25-20(27)22(24-21(25)28)10-12-31(29,30)13-11-22/h1-9H,10-15H2,(H,23,26)(H,24,28).
What are the key properties of N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide?
N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide has a molecular weight of 441.51 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzamide is sourced from PubChem (CID 91892551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).