N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide

C19H20N3O4S+ — CID 53292144

IUPACN-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SCC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C19H19N3O4S/c1-12-5-4-6-13(2)17(12)20-16(23)11-27-18-19(24)26-21-22(18)14-7-9-15(25-3)10-8-14/h4-10H,11H2,1-3H3,(H-,20,21,23,24)/p+1
InChIKeyNVJVLVZDYKIZTJ-UHFFFAOYSA-O
MW386.45 g/mol
LogP2.60
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide (PubChem CID 53292144) has the molecular formula C19H20N3O4S+ and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide
PubChem CID53292144
Molecular FormulaC19H20N3O4S+
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC NameN-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SCC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C19H19N3O4S/c1-12-5-4-6-13(2)17(12)20-16(23)11-27-18-19(24)26-21-22(18)14-7-9-15(25-3)10-8-14/h4-10H,11H2,1-3H3,(H-,20,21,23,24)/p+1
InChIKeyNVJVLVZDYKIZTJ-UHFFFAOYSA-O
XLogP2.60
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.60
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

N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293248
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 53292792
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 53293166
N-(2,6-dimethylphenyl)-2-[2-(4-methoxyphenoxy)ethylsulfanyl]acetamide
CID 31089301
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135
N-(4-fluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292766
N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
CID 53289563
ethyl 2-[3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 53294210
N-(2,6-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2375054
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
N-(2,6-dimethylphenyl)-2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]acetamide
CID 111122580
N-(2-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
CID 53289599

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide (CID 53292144) is N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide is COc1ccc(-[n+]2[nH]oc(=O)c2SCC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide?
The InChIKey is NVJVLVZDYKIZTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O4S/c1-12-5-4-6-13(2)17(12)20-16(23)11-27-18-19(24)26-21-22(18)14-7-9-15(25-3)10-8-14/h4-10H,11H2,1-3H3,(H-,20,21,23,24)/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide has a molecular weight of 386.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53292144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).