3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide

C17H14N4O4S — CID 44921561

IUPAC3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(CCSc2ccccc2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4S/c22-16(12-5-4-6-13(11-12)21(23)24)18-17-20-19-15(25-17)9-10-26-14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H,18,20,22)
InChIKeyCUIHYONNGRERTL-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.56
Rot. Bonds7

About 3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide

3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 44921561) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID44921561
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(CCSc2ccccc2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4S/c22-16(12-5-4-6-13(11-12)21(23)24)18-17-20-19-15(25-17)9-10-26-14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H,18,20,22)
InChIKeyCUIHYONNGRERTL-UHFFFAOYSA-N
XLogP3.56
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.56
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

N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 43973168
3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 40728196
N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 7294988
N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 44921587
2,3-dimethoxy-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44921656
3,4-dimethyl-N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44921444
N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 90602788
7-methoxy-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 40946613
(E)-3-phenyl-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 44921575
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833
4-fluoro-N-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686369

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 44921561) is 3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide is O=C(Nc1nnc(CCSc2ccccc2)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is CUIHYONNGRERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c22-16(12-5-4-6-13(11-12)21(23)24)18-17-20-19-15(25-17)9-10-26-14-7-2-1-3-8-14/h1-8,11H,9-10H2,(H,18,20,22).
What are the key properties of 3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide?
3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 370.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 44921561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).