N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C18H14Cl2N4O6S — CID 92644932

IUPACN-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3Cl)o2)c1
InChIInChI=1S/C18H14Cl2N4O6S/c1-28-11-3-2-4-12(7-11)29-8-16-22-23-18(30-16)31-9-15(25)21-17-13(19)5-10(24(26)27)6-14(17)20/h2-7H,8-9H2,1H3,(H,21,25)
InChIKeyXXDOIHUMNJFEKS-UHFFFAOYSA-N
MW485.31 g/mol
LogP4.60
Rot. Bonds9

About N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 92644932) has the molecular formula C18H14Cl2N4O6S and a molecular weight of 485.31 g/mol. Its IUPAC name is N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID92644932
Molecular FormulaC18H14Cl2N4O6S
Molecular Weight485.31 g/mol
Exact Mass484.00
IUPAC NameN-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3Cl)o2)c1
InChIInChI=1S/C18H14Cl2N4O6S/c1-28-11-3-2-4-12(7-11)29-8-16-22-23-18(30-16)31-9-15(25)21-17-13(19)5-10(24(26)27)6-14(17)20/h2-7H,8-9H2,1H3,(H,21,25)
InChIKeyXXDOIHUMNJFEKS-UHFFFAOYSA-N
XLogP4.60
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 54.60
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-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 92644547
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 92531422
N-(3-methoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612561
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 92658703
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 92644824
N-(3-chloro-2-methylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612533
N-(2-methyl-4-nitrophenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3138214
N-(2,4-dimethoxyphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4041118
1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1265035
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126345116
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126345711

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 92644932) is N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3Cl)o2)c1.
What is the InChIKey of N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XXDOIHUMNJFEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O6S/c1-28-11-3-2-4-12(7-11)29-8-16-22-23-18(30-16)31-9-15(25)21-17-13(19)5-10(24(26)27)6-14(17)20/h2-7H,8-9H2,1H3,(H,21,25).
What are the key properties of N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 485.31 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 92644932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).