2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide

C20H20N4O6S — CID 17245190

IUPAC2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C20H20N4O6S/c1-12-4-6-14(10-15(12)24(26)27)21-18(25)11-31-20-23-22-19(30-20)9-13-5-7-16(28-2)17(8-13)29-3/h4-8,10H,9,11H2,1-3H3,(H,21,25)
InChIKeyHXRQZHXOYAAXKL-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.63
Rot. Bonds9

About 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide

2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 17245190) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID17245190
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C20H20N4O6S/c1-12-4-6-14(10-15(12)24(26)27)21-18(25)11-31-20-23-22-19(30-20)9-13-5-7-16(28-2)17(8-13)29-3/h4-8,10H,9,11H2,1-3H3,(H,21,25)
InChIKeyHXRQZHXOYAAXKL-UHFFFAOYSA-N
XLogP3.63
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17245199
N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060549
methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 92658683
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3943131
2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 92645246
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11903611
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 126177127
2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3437321
4-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7800905
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4267605
N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 17245190) is 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)o2)cc1OC.
What is the InChIKey of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is HXRQZHXOYAAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-12-4-6-14(10-15(12)24(26)27)21-18(25)11-31-20-23-22-19(30-20)9-13-5-7-16(28-2)17(8-13)29-3/h4-8,10H,9,11H2,1-3H3,(H,21,25).
What are the key properties of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?
2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 444.47 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 17245190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).