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

C18H16N4O5S — CID 4645196

IUPACN-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C18H16N4O5S/c1-2-26-13-9-7-12(8-10-13)19-16(23)11-28-18-21-20-17(27-18)14-5-3-4-6-15(14)22(24)25/h3-10H,2,11H2,1H3,(H,19,23)
InChIKeySMKJEHVLOHKLHO-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.77
Rot. Bonds8

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

N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4645196) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID4645196
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC NameN-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C18H16N4O5S/c1-2-26-13-9-7-12(8-10-13)19-16(23)11-28-18-21-20-17(27-18)14-5-3-4-6-15(14)22(24)25/h3-10H,2,11H2,1H3,(H,19,23)
InChIKeySMKJEHVLOHKLHO-UHFFFAOYSA-N
XLogP3.77
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.77
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

2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43952651
N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5030553
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 1143038
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4273623
ethyl 2-[[2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3968403
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2976492
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3130149
N-(5-chloro-2-pyridinyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4253798
N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7644575
N-[4-(dimethylamino)phenyl]-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78797471
N-(4-methoxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1300503
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 4208499

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4645196) is N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SMKJEHVLOHKLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-2-26-13-9-7-12(8-10-13)19-16(23)11-28-18-21-20-17(27-18)14-5-3-4-6-15(14)22(24)25/h3-10H,2,11H2,1H3,(H,19,23).
What are the key properties of N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 400.42 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4645196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).