N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide

C12H15N3O6S — CID 7489364

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
SMILESCN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O6S/c1-13(10-4-5-22(20,21)8-10)12(17)7-14-6-9(15(18)19)2-3-11(14)16/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m0/s1
InChIKeyJVZLRQLOCBVCHR-JTQLQIEISA-N
MW329.33 g/mol
LogP-0.60
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide (PubChem CID 7489364) has the molecular formula C12H15N3O6S and a molecular weight of 329.33 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
PubChem CID7489364
Molecular FormulaC12H15N3O6S
Molecular Weight329.33 g/mol
Exact Mass329.07
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
SMILESCN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O6S/c1-13(10-4-5-22(20,21)8-10)12(17)7-14-6-9(15(18)19)2-3-11(14)16/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m0/s1
InChIKeyJVZLRQLOCBVCHR-JTQLQIEISA-N
XLogP-0.60
TPSA119.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24682203
3-[methyl-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
CID 119232404
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689904
N-(1-aminopropan-2-yl)-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 119584638
2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid
CID 119198013
2-(5-nitro-2-oxo-1-pyridinyl)-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119532645
N-ethyl-2-(5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 9453926
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 18152364
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 41476427
2-(3,5-dimethylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 63874286
3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110688958

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide (CID 7489364) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide is CN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
The InChIKey is JVZLRQLOCBVCHR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O6S/c1-13(10-4-5-22(20,21)8-10)12(17)7-14-6-9(15(18)19)2-3-11(14)16/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide has a molecular weight of 329.33 g/mol, XLogP of -0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide is sourced from PubChem (CID 7489364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).