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

C22H25N3O5S — CID 41226892

IUPAC4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nnc(-c3ccc(S(=O)(=O)C(C)C)cc3)o2)cc1
InChIInChI=1S/C22H25N3O5S/c1-4-5-14-29-18-10-6-16(7-11-18)20(26)23-22-25-24-21(30-22)17-8-12-19(13-9-17)31(27,28)15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H,23,25,26)
InChIKeyQNFKEPSTMJSBDP-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.35
Rot. Bonds9

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

4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 41226892) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID41226892
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nnc(-c3ccc(S(=O)(=O)C(C)C)cc3)o2)cc1
InChIInChI=1S/C22H25N3O5S/c1-4-5-14-29-18-10-6-16(7-11-18)20(26)23-22-25-24-21(30-22)17-8-12-19(13-9-17)31(27,28)15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H,23,25,26)
InChIKeyQNFKEPSTMJSBDP-UHFFFAOYSA-N
XLogP4.35
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.35
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

4-pentoxy-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41227499
N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 41227030
4-butoxy-N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7655666
4-butoxy-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 4053542
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-methylbenzamide
CID 4791318
N-[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 43977589
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43975608
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-ethoxybenzamide
CID 5121950
4-ethylsulfonyl-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16854620
4-ethoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578105
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-phenoxybenzamide
CID 43975667
3-butoxy-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578258

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 41226892) is 4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is CCCCOc1ccc(C(=O)Nc2nnc(-c3ccc(S(=O)(=O)C(C)C)cc3)o2)cc1.
What is the InChIKey of 4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is QNFKEPSTMJSBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-4-5-14-29-18-10-6-16(7-11-18)20(26)23-22-25-24-21(30-22)17-8-12-19(13-9-17)31(27,28)15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H,23,25,26).
What are the key properties of 4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 443.53 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 41226892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).