N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H22N2O4S2 — CID 7795593

IUPACN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCC[C@H](C)N(C(=O)CSc1cccc[n+]1[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S2/c1-3-12(2)17(13-7-9-23(20,21)11-13)14(18)10-22-15-6-4-5-8-16(15)19/h4-6,8,12-13H,3,7,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyRAZWKNPOHSFQRA-STQMWFEESA-N
MW358.49 g/mol
LogP1.23
Rot. Bonds6

About N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 7795593) has the molecular formula C15H22N2O4S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID7795593
Molecular FormulaC15H22N2O4S2
Molecular Weight358.49 g/mol
Exact Mass358.10
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCC[C@H](C)N(C(=O)CSc1cccc[n+]1[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O4S2/c1-3-12(2)17(13-7-9-23(20,21)11-13)14(18)10-22-15-6-4-5-8-16(15)19/h4-6,8,12-13H,3,7,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyRAZWKNPOHSFQRA-STQMWFEESA-N
XLogP1.23
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 9288705
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558376
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4876732
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7633920
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 41117930
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 4817785
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766
N-[(2R)-butan-2-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 92509699
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40834097

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 7795593) is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CC[C@H](C)N(C(=O)CSc1cccc[n+]1[O-])[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is RAZWKNPOHSFQRA-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N2O4S2/c1-3-12(2)17(13-7-9-23(20,21)11-13)14(18)10-22-15-6-4-5-8-16(15)19/h4-6,8,12-13H,3,7,9-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 358.49 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 7795593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).