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

C19H18N4O4S — CID 4291697

IUPAC2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H18N4O4S/c1-12(2)13-3-7-15(8-4-13)20-17(24)11-28-19-22-21-18(27-19)14-5-9-16(10-6-14)23(25)26/h3-10,12H,11H2,1-2H3,(H,20,24)
InChIKeyBWJCHFNECKAQEE-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.50
Rot. Bonds7

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

2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 4291697) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID4291697
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H18N4O4S/c1-12(2)13-3-7-15(8-4-13)20-17(24)11-28-19-22-21-18(27-19)14-5-9-16(10-6-14)23(25)26/h3-10,12H,11H2,1-2H3,(H,20,24)
InChIKeyBWJCHFNECKAQEE-UHFFFAOYSA-N
XLogP4.50
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 4291712
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43952651
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 3311376
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343682
N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3909535
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3130149
N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5038900
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4559775
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859
2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 56734777

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 4291697) is 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is BWJCHFNECKAQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12(2)13-3-7-15(8-4-13)20-17(24)11-28-19-22-21-18(27-19)14-5-9-16(10-6-14)23(25)26/h3-10,12H,11H2,1-2H3,(H,20,24).
What are the key properties of 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 4291697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).