N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

C17H22N4O4S — CID 34667973

IUPACN-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESCC[C@@H](C)N(C(=O)Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O4S/c1-3-12(2)21(13-8-9-26(24,25)11-13)16(22)10-20-17(23)14-6-4-5-7-15(14)18-19-20/h4-7,12-13H,3,8-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyWJGZXYPXAUWTQN-OLZOCXBDSA-N
MW378.45 g/mol
LogP0.61
Rot. Bonds5

About N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 34667973) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID34667973
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESCC[C@@H](C)N(C(=O)Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N4O4S/c1-3-12(2)21(13-8-9-26(24,25)11-13)16(22)10-20-17(23)14-6-4-5-7-15(14)18-19-20/h4-7,12-13H,3,8-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyWJGZXYPXAUWTQN-OLZOCXBDSA-N
XLogP0.61
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667968
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510989
N-cyclopropyl-N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 39533398
N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7802151
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 94006603
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 51189272
2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8025561
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51208421
N-cyclopropyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 55594692

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 34667973) is N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is CC[C@@H](C)N(C(=O)Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is WJGZXYPXAUWTQN-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-12(2)21(13-8-9-26(24,25)11-13)16(22)10-20-17(23)14-6-4-5-7-15(14)18-19-20/h4-7,12-13H,3,8-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 378.45 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 34667973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).