4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide

C26H25FN4O4S2 — CID 171743823

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide (PubChem CID 171743823) has the molecular formula C26H25FN4O4S2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide
• PubChem CID: 171743823
• Molecular Formula: C26H25FN4O4S2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.13
• IUPAC Name: 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide
• SMILES: Cc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(S(N)(=O)=O)cc3)c(F)cc12
• InChI: InChI=1S/C26H25FN4O4S2/c1-13-19-10-22(27)21(11-23(19)35-30-13)25-20(14-2-6-18(7-3-14)37(29,33)34)12-24(36-25)26(32)31-16-4-5-17(31)9-15(28)8-16/h2-3,6-7,10-12,15-17H,4-5,8-9,28H2,1H3,(H2,29,33,34)
• InChIKey: KWHNFCIZRUATTN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 132.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide?

The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide (CID 171743823) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide.

What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide?

The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide is Cc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(S(N)(=O)=O)cc3)c(F)cc12.

What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide?

The InChIKey is KWHNFCIZRUATTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4S2/c1-13-19-10-22(27)21(11-23(19)35-30-13)25-20(14-2-6-18(7-3-14)37(29,33)34)12-24(36-25)26(32)31-16-4-5-17(31)9-15(28)8-16/h2-3,6-7,10-12,15-17H,4-5,8-9,28H2,1H3,(H2,29,33,34).

What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide?

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide has a molecular weight of 540.64 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)thiophen-3-yl]benzenesulfonamide is sourced from PubChem (CID 171743823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).