3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide

C27H31N3O6S2 — CID 70689789

About 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide

3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 70689789) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 70689789
• Molecular Formula: C27H31N3O6S2
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.17
• IUPAC Name: 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide
• SMILES: COC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4nccs4)c3)cc2)CC1
• InChI: InChI=1S/C27H31N3O6S2/c1-19(2)10-14-35-23-16-20(26(31)29-27-28-11-15-37-27)17-24(18-23)36-22-4-6-25(7-5-22)38(32,33)30-12-8-21(34-3)9-13-30/h4-7,10-11,15-18,21H,8-9,12-14H2,1-3H3,(H,28,29,31)
• InChIKey: RSQVANLBVQMPIA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	5.33
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 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide (CID 70689789) is 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide is COC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4nccs4)c3)cc2)CC1.

What is the InChIKey of 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is RSQVANLBVQMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-19(2)10-14-35-23-16-20(26(31)29-27-28-11-15-37-27)17-24(18-23)36-22-4-6-25(7-5-22)38(32,33)30-12-8-21(34-3)9-13-30/h4-7,10-11,15-18,21H,8-9,12-14H2,1-3H3,(H,28,29,31).

What are the key properties of 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide?

3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 557.69 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 70689789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).