3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C20H21N3O3S — CID 41028171

IUPAC3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2nnc(-c3ccc(SC)cc3)o2)c1
InChIInChI=1S/C20H21N3O3S/c1-3-4-12-25-16-7-5-6-15(13-16)18(24)21-20-23-22-19(26-20)14-8-10-17(27-2)11-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,21,23,24)
InChIKeyFXGPDVMGYKHINH-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.89
Rot. Bonds8

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

3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 41028171) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID41028171
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2nnc(-c3ccc(SC)cc3)o2)c1
InChIInChI=1S/C20H21N3O3S/c1-3-4-12-25-16-7-5-6-15(13-16)18(24)21-20-23-22-19(26-20)14-8-10-17(27-2)11-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,21,23,24)
InChIKeyFXGPDVMGYKHINH-UHFFFAOYSA-N
XLogP4.89
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4525703
3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578258
N-[5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-pentoxybenzamide
CID 43975905
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-pentoxybenzamide
CID 43976718
4-ethoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578105
3-butoxy-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 2104567
3-butoxy-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578184
4-butoxy-N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7655666
N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-pentoxybenzamide
CID 4154111
4-butoxy-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 4053542
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylbenzamide
CID 16854802
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfanylbenzamide
CID 43976786

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 41028171) is 3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is CCCCOc1cccc(C(=O)Nc2nnc(-c3ccc(SC)cc3)o2)c1.
What is the InChIKey of 3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is FXGPDVMGYKHINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-4-12-25-16-7-5-6-15(13-16)18(24)21-20-23-22-19(26-20)14-8-10-17(27-2)11-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,21,23,24).
What are the key properties of 3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 383.47 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 41028171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).