N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C16H20N2O5S — CID 51928653

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C16H20N2O5S/c1-11-16(20)18(13-5-3-4-6-14(13)23-11)9-15(19)17(2)12-7-8-24(21,22)10-12/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyLRGRCSBHRIXIHN-RYUDHWBXSA-N
MW352.41 g/mol
LogP0.45
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 51928653) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID51928653
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C16H20N2O5S/c1-11-16(20)18(13-5-3-4-6-14(13)23-11)9-15(19)17(2)12-7-8-24(21,22)10-12/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyLRGRCSBHRIXIHN-RYUDHWBXSA-N
XLogP0.45
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51928652
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 51928661
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 124730939
2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopropyl-N-methylacetamide
CID 62988767
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43053951
(2S,3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N,2-dimethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93275715
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 18152364
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18164964
1-[methyl-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120539892
2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6389654

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 51928653) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is C[C@@H]1Oc2ccccc2N(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is LRGRCSBHRIXIHN-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-11-16(20)18(13-5-3-4-6-14(13)23-11)9-15(19)17(2)12-7-8-24(21,22)10-12/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 352.41 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 51928653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).