3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide

C12H13N4O5S+ — CID 53293752

IUPAC3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
SMILESC[n+]1[nH]oc(=O)c1SCCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O5S/c1-15-11(12(18)21-14-15)22-7-6-10(17)13-8-2-4-9(5-3-8)16(19)20/h2-5H,6-7H2,1H3,(H-,13,14,17,18)/p+1
InChIKeyFMHICJSSRIBXFQ-UHFFFAOYSA-O
MW325.33 g/mol
LogP0.82
Rot. Bonds6

About 3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide

3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 53293752) has the molecular formula C12H13N4O5S+ and a molecular weight of 325.33 g/mol. Its IUPAC name is 3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
PubChem CID53293752
Molecular FormulaC12H13N4O5S+
Molecular Weight325.33 g/mol
Exact Mass325.06
IUPAC Name3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
SMILESC[n+]1[nH]oc(=O)c1SCCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O5S/c1-15-11(12(18)21-14-15)22-7-6-10(17)13-8-2-4-9(5-3-8)16(19)20/h2-5H,6-7H2,1H3,(H-,13,14,17,18)/p+1
InChIKeyFMHICJSSRIBXFQ-UHFFFAOYSA-O
XLogP0.82
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)butanamide
CID 53293118
N-(2-methyl-4-nitrophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291580
N-(2-bromophenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293644
N-(4-fluorophenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926005
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53293580
N-(3,5-dimethylphenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926016
butyl 4-[3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzoate
CID 53293396
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-(4-nitrophenyl)hexadecanamide
CID 14087849
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide (CID 53293752) is 3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide is C[n+]1[nH]oc(=O)c1SCCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?
The InChIKey is FMHICJSSRIBXFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N4O5S/c1-15-11(12(18)21-14-15)22-7-6-10(17)13-8-2-4-9(5-3-8)16(19)20/h2-5H,6-7H2,1H3,(H-,13,14,17,18)/p+1.
What are the key properties of 3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?
3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 325.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 53293752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).