3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide

C27H34N4O4SSi — CID 67487788

About 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide

3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 67487788) has the molecular formula C27H34N4O4SSi and a molecular weight of 538.75 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 67487788
• Molecular Formula: C27H34N4O4SSi
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.21
• IUPAC Name: 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: CC(CO[Si](C)(C)C(C)(C)C)Oc1cc(Oc2nc3ccccc3s2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C27H34N4O4SSi/c1-18(17-33-37(6,7)27(2,3)4)34-20-14-19(25(32)29-24-12-13-31(5)30-24)15-21(16-20)35-26-28-22-10-8-9-11-23(22)36-26/h8-16,18H,17H2,1-7H3,(H,29,30,32)
• InChIKey: IMHIBPSNAQJVGX-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide (CID 67487788) is 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide is CC(CO[Si](C)(C)C(C)(C)C)Oc1cc(Oc2nc3ccccc3s2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is IMHIBPSNAQJVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4SSi/c1-18(17-33-37(6,7)27(2,3)4)34-20-14-19(25(32)29-24-12-13-31(5)30-24)15-21(16-20)35-26-28-22-10-8-9-11-23(22)36-26/h8-16,18H,17H2,1-7H3,(H,29,30,32).

What are the key properties of 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide?

3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 538.75 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yloxy)-5-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yloxy]-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 67487788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).