N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide

C22H22N2O4S2 — CID 5132223

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N2O4S2/c1-24(18-12-13-30(26,27)15-18)19(25)14-29-22-23-20(16-8-4-2-5-9-16)21(28-22)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyLBCJYYIZCLJNEP-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.75
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide (PubChem CID 5132223) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide
PubChem CID5132223
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N2O4S2/c1-24(18-12-13-30(26,27)15-18)19(25)14-29-22-23-20(16-8-4-2-5-9-16)21(28-22)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyLBCJYYIZCLJNEP-UHFFFAOYSA-N
XLogP3.75
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-ethylacetamide
CID 3647045
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 4817785
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908436
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730552
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 7633112
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7562760
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7374604
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-methylacetamide
CID 25340528
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 25338845

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide (CID 5132223) is N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide is CN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide?
The InChIKey is LBCJYYIZCLJNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-24(18-12-13-30(26,27)15-18)19(25)14-29-22-23-20(16-8-4-2-5-9-16)21(28-22)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide has a molecular weight of 442.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 5132223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).