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

C19H17ClN4O6S — CID 17245199

IUPACN-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C19H17ClN4O6S/c1-28-15-6-3-11(7-16(15)29-2)8-18-22-23-19(30-18)31-10-17(25)21-12-4-5-13(20)14(9-12)24(26)27/h3-7,9H,8,10H2,1-2H3,(H,21,25)
InChIKeyXOLKSMBDGJBICA-UHFFFAOYSA-N
MW464.89 g/mol
LogP3.97
Rot. Bonds9

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

N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 17245199) has the molecular formula C19H17ClN4O6S and a molecular weight of 464.89 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID17245199
Molecular FormulaC19H17ClN4O6S
Molecular Weight464.89 g/mol
Exact Mass464.06
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C19H17ClN4O6S/c1-28-15-6-3-11(7-16(15)29-2)8-18-22-23-19(30-18)31-10-17(25)21-12-4-5-13(20)14(9-12)24(26)27/h3-7,9H,8,10H2,1-2H3,(H,21,25)
InChIKeyXOLKSMBDGJBICA-UHFFFAOYSA-N
XLogP3.97
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 53.97
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

2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 17245190
N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857
N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide
CID 55446668
N-(3-chloro-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3895754
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-bromo-4-chlorophenyl)acetamide
CID 2192154
2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 92645246
N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060549
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 102630188
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
4-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7800905
2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 8708558

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 17245199) is N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XOLKSMBDGJBICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O6S/c1-28-15-6-3-11(7-16(15)29-2)8-18-22-23-19(30-18)31-10-17(25)21-12-4-5-13(20)14(9-12)24(26)27/h3-7,9H,8,10H2,1-2H3,(H,21,25).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 464.89 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 17245199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).