N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide

C22H23N3O3S — CID 42979649

IUPACN-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)NC2(CCSC2)C1=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-24(19(16-8-4-2-5-9-16)17-10-6-3-7-11-17)18(26)14-25-20(27)22(23-21(25)28)12-13-29-15-22/h2-11,19H,12-15H2,1H3,(H,23,28)
InChIKeyPLNHWGYCLZQQDU-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.66
Rot. Bonds5

About N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide

N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide (PubChem CID 42979649) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide
PubChem CID42979649
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)NC2(CCSC2)C1=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-24(19(16-8-4-2-5-9-16)17-10-6-3-7-11-17)18(26)14-25-20(27)22(23-21(25)28)12-13-29-15-22/h2-11,19H,12-15H2,1H3,(H,23,28)
InChIKeyPLNHWGYCLZQQDU-UHFFFAOYSA-N
XLogP2.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-N-methyl-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide
CID 60617468
N-benzyl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 4878898
N-benzyl-2-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]acetamide
CID 2460368
2-[(5S)-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 97243650
N-benzhydryl-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 8918958
2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-phenylphenyl)acetamide
CID 55310160
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-methyl-N-phenylacetamide
CID 2701791
(5R)-3-[(2R)-2-hydroxy-3-phenoxypropyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31574475
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 9484095
(5S)-3-(2-phenoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30668854
N-(1-aminopropan-2-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide
CID 119582843
3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42986807

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide?
The IUPAC name of N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide (CID 42979649) is N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide.
What is the SMILES notation for N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide?
The canonical SMILES for N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide is CN(C(=O)CN1C(=O)NC2(CCSC2)C1=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide?
The InChIKey is PLNHWGYCLZQQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-24(19(16-8-4-2-5-9-16)17-10-6-3-7-11-17)18(26)14-25-20(27)22(23-21(25)28)12-13-29-15-22/h2-11,19H,12-15H2,1H3,(H,23,28).
What are the key properties of N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide?
N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide has a molecular weight of 409.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide is sourced from PubChem (CID 42979649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).