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

C20H21N3O5S — CID 7578258

IUPAC3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1
InChIInChI=1S/C20H21N3O5S/c1-3-4-11-27-16-9-5-7-14(12-16)18(24)21-20-23-22-19(28-20)15-8-6-10-17(13-15)29(2,25)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,21,23,24)
InChIKeyGCIGZDCEVHYKIH-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.57
Rot. Bonds8

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

3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 7578258) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID7578258
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1
InChIInChI=1S/C20H21N3O5S/c1-3-4-11-27-16-9-5-7-14(12-16)18(24)21-20-23-22-19(28-20)15-8-6-10-17(13-15)29(2,25)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,21,23,24)
InChIKeyGCIGZDCEVHYKIH-UHFFFAOYSA-N
XLogP3.57
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578184
3-butoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41028171
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16822896
4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41227499
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-pentoxybenzamide
CID 43976718
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonylbenzamide
CID 7565715
N-[5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-pentoxybenzamide
CID 43975905
2-(4-ethoxyphenoxy)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977427
3-butoxy-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 2104567
2-(3-methoxyphenoxy)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977307
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonylbenzamide
CID 7655762

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 7578258) is 3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is CCCCOc1cccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1.
What is the InChIKey of 3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is GCIGZDCEVHYKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-3-4-11-27-16-9-5-7-14(12-16)18(24)21-20-23-22-19(28-20)15-8-6-10-17(13-15)29(2,25)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,21,23,24).
What are the key properties of 3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 7578258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).