N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

C20H20N2O5S — CID 7118821

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)oc2ccccc21)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20N2O5S/c23-19(13-22-17-8-4-5-9-18(17)27-20(22)24)21(12-15-6-2-1-3-7-15)16-10-11-28(25,26)14-16/h1-9,16H,10-14H2/t16-/m0/s1
InChIKeyBTSJVWVCOBSCGO-INIZCTEOSA-N
MW400.46 g/mol
LogP1.81
Rot. Bonds5

About N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 7118821) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID7118821
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)oc2ccccc21)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20N2O5S/c23-19(13-22-17-8-4-5-9-18(17)27-20(22)24)21(12-15-6-2-1-3-7-15)16-10-11-28(25,26)14-16/h1-9,16H,10-14H2/t16-/m0/s1
InChIKeyBTSJVWVCOBSCGO-INIZCTEOSA-N
XLogP1.81
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)-N-propylpropanamide
CID 92546617
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 41260002
N-(cyclohexylmethyl)-N-cyclopropyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 87028766
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide
CID 8986774
N-(oxan-4-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71796129
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556267
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 47004330
N-benzyl-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9373620
[(3S)-1,1-dioxothiolan-3-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 52535827
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8986686
(2R)-4-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 124802884

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 7118821) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is O=C(Cn1c(=O)oc2ccccc21)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is BTSJVWVCOBSCGO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O5S/c23-19(13-22-17-8-4-5-9-18(17)27-20(22)24)21(12-15-6-2-1-3-7-15)16-10-11-28(25,26)14-16/h1-9,16H,10-14H2/t16-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 400.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 7118821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).