N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H23FN4O4S2 — CID 649171

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 649171) has the molecular formula C22H23FN4O4S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 649171
• Molecular Formula: C22H23FN4O4S2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.11
• IUPAC Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
• InChI: InChI=1S/C22H23FN4O4S2/c23-17-7-5-16(6-8-17)21-25-26-22(31-21)32-15-20(28)24-18-9-11-19(12-10-18)33(29,30)27-13-3-1-2-4-14-27/h5-12H,1-4,13-15H2,(H,24,28)
• InChIKey: AQIGWIIZZSDMOS-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 649171) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.

What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is AQIGWIIZZSDMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S2/c23-17-7-5-16(6-8-17)21-25-26-22(31-21)32-15-20(28)24-18-9-11-19(12-10-18)33(29,30)27-13-3-1-2-4-14-27/h5-12H,1-4,13-15H2,(H,24,28).

What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 490.58 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 649171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).