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

C20H21N3O5S — CID 43974806

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

3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43974806) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 43974806
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: COc1cccc(C(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)c1
• InChI: InChI=1S/C20H21N3O5S/c1-13(2)29(25,26)17-9-7-14(8-10-17)11-18-22-23-20(28-18)21-19(24)15-5-4-6-16(12-15)27-3/h4-10,12-13H,11H2,1-3H3,(H,21,23,24)
• InChIKey: NQTKBJOSVAPLBD-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 111.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43974806) is 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is COc1cccc(C(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)c1.

What is the InChIKey of 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is NQTKBJOSVAPLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13(2)29(25,26)17-9-7-14(8-10-17)11-18-22-23-20(28-18)21-19(24)15-5-4-6-16(12-15)27-3/h4-10,12-13H,11H2,1-3H3,(H,21,23,24).

What are the key properties of 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?

3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43974806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).