N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide

C29H34N4O6S — CID 70685618

About N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide

N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide (PubChem CID 70685618) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide.

Molecular Properties

• Compound Name: N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide
• PubChem CID: 70685618
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide
• SMILES: CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC4CCC(C3)O4)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1
• InChI: InChI=1S/C29H34N4O6S/c1-19(2)11-12-37-25-14-21(29(34)30-28-13-20(3)32(4)31-28)15-26(16-25)38-22-7-9-27(10-8-22)40(35,36)33-17-23-5-6-24(18-33)39-23/h7-11,13-16,23-24H,5-6,12,17-18H2,1-4H3,(H,30,31,34)
• InChIKey: DWWDHOWABXTSTF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide?

The IUPAC name of N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide (CID 70685618) is N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide.

What is the SMILES notation for N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide?

The canonical SMILES for N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide is CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC4CCC(C3)O4)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1.

What is the InChIKey of N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide?

The InChIKey is DWWDHOWABXTSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-19(2)11-12-37-25-14-21(29(34)30-28-13-20(3)32(4)31-28)15-26(16-25)38-22-7-9-27(10-8-22)40(35,36)33-17-23-5-6-24(18-33)39-23/h7-11,13-16,23-24H,5-6,12,17-18H2,1-4H3,(H,30,31,34).

What are the key properties of N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide?

N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide has a molecular weight of 566.68 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethylpyrazol-3-yl)-3-(3-methylbut-2-enoxy)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide is sourced from PubChem (CID 70685618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).