2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide

C23H22N3O4S+ — CID 53293166

IUPAC2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1-c1ccc(OC)cc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C23H21N3O4S/c1-3-20(21(27)24-19-10-6-8-15-7-4-5-9-18(15)19)31-22-23(28)30-25-26(22)16-11-13-17(29-2)14-12-16/h4-14,20H,3H2,1-2H3,(H-,24,25,27,28)/p+1
InChIKeyGWZQCSPNHMFREF-UHFFFAOYSA-O
MW436.51 g/mol
LogP3.92
Rot. Bonds7

About 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide

2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide (PubChem CID 53293166) has the molecular formula C23H22N3O4S+ and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
PubChem CID53293166
Molecular FormulaC23H22N3O4S+
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1-c1ccc(OC)cc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C23H21N3O4S/c1-3-20(21(27)24-19-10-6-8-15-7-4-5-9-18(15)19)31-22-23(28)30-25-26(22)16-11-13-17(29-2)14-12-16/h4-14,20H,3H2,1-2H3,(H-,24,25,27,28)/p+1
InChIKeyGWZQCSPNHMFREF-UHFFFAOYSA-O
XLogP3.92
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140
N-(3,4-difluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]butanamide
CID 53292918
N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293240
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 53292992
N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293248
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 53292976
2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 53293124
N-(2-fluorophenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293220
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 23914464
3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293289
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 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide (CID 53293166) is 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide is CCC(Sc1c(=O)o[nH][n+]1-c1ccc(OC)cc1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide?
The InChIKey is GWZQCSPNHMFREF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O4S/c1-3-20(21(27)24-19-10-6-8-15-7-4-5-9-18(15)19)31-22-23(28)30-25-26(22)16-11-13-17(29-2)14-12-16/h4-14,20H,3H2,1-2H3,(H-,24,25,27,28)/p+1.
What are the key properties of 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide?
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide has a molecular weight of 436.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide is sourced from PubChem (CID 53293166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).