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

C18H16N4O5S — CID 8708602

IUPACN-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C18H16N4O5S/c1-11-3-5-12(6-4-11)17-20-18(27-21-17)28-10-16(23)19-14-8-7-13(22(24)25)9-15(14)26-2/h3-9H,10H2,1-2H3,(H,19,23)
InChIKeyNCBYSZGFWGDBFG-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.69
Rot. Bonds7

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

N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide (PubChem CID 8708602) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
PubChem CID8708602
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C18H16N4O5S/c1-11-3-5-12(6-4-11)17-20-18(27-21-17)28-10-16(23)19-14-8-7-13(22(24)25)9-15(14)26-2/h3-9H,10H2,1-2H3,(H,19,23)
InChIKeyNCBYSZGFWGDBFG-UHFFFAOYSA-N
XLogP3.69
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methoxy-4-nitrophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354703
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3894185
N-(2-methoxy-4-nitrophenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7713097
2-[(2-benzoyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3127733
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 92644824
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 23738367
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
N-(2-methoxy-4-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737705
N-(2-methoxy-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40652193
N-(2-methoxy-4-nitrophenyl)-2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3193783
2-(6-chloro-2-phenylquinazolin-4-yl)sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
CID 3136415

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide (CID 8708602) is N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccc(C)cc2)no1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide?
The InChIKey is NCBYSZGFWGDBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-11-3-5-12(6-4-11)17-20-18(27-21-17)28-10-16(23)19-14-8-7-13(22(24)25)9-15(14)26-2/h3-9H,10H2,1-2H3,(H,19,23).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide?
N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide has a molecular weight of 400.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 8708602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).