4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide

C18H17N4O4S+ — CID 53292820

IUPAC4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
SMILESCC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H16N4O4S/c1-11(16(24)20-13-9-7-12(8-10-13)15(19)23)27-17-18(25)26-21-22(17)14-5-3-2-4-6-14/h2-11H,1H3,(H3-,19,20,21,23,24,25)/p+1
InChIKeyZRALKCHGHQQOAH-UHFFFAOYSA-O
MW385.43 g/mol
LogP1.46
Rot. Bonds6

About 4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide

4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide (PubChem CID 53292820) has the molecular formula C18H17N4O4S+ and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
PubChem CID53292820
Molecular FormulaC18H17N4O4S+
Molecular Weight385.43 g/mol
Exact Mass385.10
IUPAC Name4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
SMILESCC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H16N4O4S/c1-11(16(24)20-13-9-7-12(8-10-13)15(19)23)27-17-18(25)26-21-22(17)14-5-3-2-4-6-14/h2-11H,1H3,(H3-,19,20,21,23,24,25)/p+1
InChIKeyZRALKCHGHQQOAH-UHFFFAOYSA-O
XLogP1.46
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.46
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

N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292848
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-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
N-(4-fluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292766
4-[2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanoylamino]benzamide
CID 53292874
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53292792
N-(2-ethyl-6-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292842
N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293240
N-(4-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53291912
N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292646
N-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide?
The IUPAC name of 4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide (CID 53292820) is 4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide.
What is the SMILES notation for 4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide?
The canonical SMILES for 4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide is CC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide?
The InChIKey is ZRALKCHGHQQOAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N4O4S/c1-11(16(24)20-13-9-7-12(8-10-13)15(19)23)27-17-18(25)26-21-22(17)14-5-3-2-4-6-14/h2-11H,1H3,(H3-,19,20,21,23,24,25)/p+1.
What are the key properties of 4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide?
4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide has a molecular weight of 385.43 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide is sourced from PubChem (CID 53292820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).