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

C19H19N4O4S+ — CID 53292848

IUPACN-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2c(=O)o[nH][n+]2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4O4S/c1-12(17(25)21-15-10-8-14(9-11-15)20-13(2)24)28-18-19(26)27-22-23(18)16-6-4-3-5-7-16/h3-12,22,26H,1-2H3/p+1
InChIKeySKIMYNJLNFTBJR-UHFFFAOYSA-O
MW399.45 g/mol
LogP2.32
Rot. Bonds6

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

N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (PubChem CID 53292848) has the molecular formula C19H19N4O4S+ and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
PubChem CID53292848
Molecular FormulaC19H19N4O4S+
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC NameN-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2c(=O)o[nH][n+]2-c2ccccc2)cc1
InChIInChI=1S/C19H18N4O4S/c1-12(17(25)21-15-10-8-14(9-11-15)20-13(2)24)28-18-19(26)27-22-23(18)16-6-4-3-5-7-16/h3-12,22,26H,1-2H3/p+1
InChIKeySKIMYNJLNFTBJR-UHFFFAOYSA-O
XLogP2.32
TPSA108.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
CID 53292820
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
N-naphthalen-2-yl-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292036
N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292076
N-(4-fluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292766
N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292842
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53292792
N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293240
N-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336
3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53293580
2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid
CID 53292704
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 53292976

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide (CID 53292848) is N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is CC(=O)Nc1ccc(NC(=O)C(C)Sc2c(=O)o[nH][n+]2-c2ccccc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
The InChIKey is SKIMYNJLNFTBJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N4O4S/c1-12(17(25)21-15-10-8-14(9-11-15)20-13(2)24)28-18-19(26)27-22-23(18)16-6-4-3-5-7-16/h3-12,22,26H,1-2H3/p+1.
What are the key properties of N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide?
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide has a molecular weight of 399.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide is sourced from PubChem (CID 53292848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).