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

C26H32N4O5S — CID 100795581

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

3-(azepan-1-ylsulfonyl)-4-methoxy-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]benzamide (PubChem CID 100795581) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]benzamide
• PubChem CID: 100795581
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C26H32N4O5S/c1-18(2)26-28-24(29-35-26)16-19-8-11-21(12-9-19)27-25(31)20-10-13-22(34-3)23(17-20)36(32,33)30-14-6-4-5-7-15-30/h8-13,17-18H,4-7,14-16H2,1-3H3,(H,27,31)
• InChIKey: KZQYTOUVUZGXOO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]benzamide (CID 100795581) is 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]benzamide.

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

The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1S(=O)(=O)N1CCCCCC1.

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

The InChIKey is KZQYTOUVUZGXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-18(2)26-28-24(29-35-26)16-19-8-11-21(12-9-19)27-25(31)20-10-13-22(34-3)23(17-20)36(32,33)30-14-6-4-5-7-15-30/h8-13,17-18H,4-7,14-16H2,1-3H3,(H,27,31).

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

3-(azepan-1-ylsulfonyl)-4-methoxy-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]benzamide has a molecular weight of 512.63 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 100795581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).