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

C17H13N5O6S — CID 5038900

IUPACN-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H13N5O6S/c1-10-8-13(22(26)27)6-7-14(10)18-15(23)9-29-17-20-19-16(28-17)11-2-4-12(5-3-11)21(24)25/h2-8H,9H2,1H3,(H,18,23)
InChIKeySZCFKOXXLFDGKB-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.59
Rot. Bonds7

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

N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5038900) has the molecular formula C17H13N5O6S and a molecular weight of 415.39 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID5038900
Molecular FormulaC17H13N5O6S
Molecular Weight415.39 g/mol
Exact Mass415.06
IUPAC NameN-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H13N5O6S/c1-10-8-13(22(26)27)6-7-14(10)18-15(23)9-29-17-20-19-16(28-17)11-2-4-12(5-3-11)21(24)25/h2-8H,9H2,1H3,(H,18,23)
InChIKeySZCFKOXXLFDGKB-UHFFFAOYSA-N
XLogP3.59
TPSA154.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.59
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-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 4274045
N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3912571
N-(2-methyl-4-nitrophenyl)-2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3299127
N-(2-methyl-4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4043986
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
N-(2-chloro-4-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762593
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4291697
N-(4-fluoro-2-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7556674
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 3311376
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 4291712

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 5038900) is N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SZCFKOXXLFDGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O6S/c1-10-8-13(22(26)27)6-7-14(10)18-15(23)9-29-17-20-19-16(28-17)11-2-4-12(5-3-11)21(24)25/h2-8H,9H2,1H3,(H,18,23).
What are the key properties of N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 415.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5038900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).