N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide

C27H24N4O2S — CID 30462246

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30462246) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide
• PubChem CID: 30462246
• Molecular Formula: C27H24N4O2S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.16
• IUPAC Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide
• SMILES: Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C27H24N4O2S/c1-19-17-20(2)25-24(18-19)34-27(29-25)31(16-15-30-14-6-13-28-30)26(32)21-9-11-23(12-10-21)33-22-7-4-3-5-8-22/h3-14,17-18H,15-16H2,1-2H3
• InChIKey: FSGSCYYVLJYXJV-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide?

The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide (CID 30462246) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide.

What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide?

The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide is Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3ccc(Oc4ccccc4)cc3)sc2c1.

What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide?

The InChIKey is FSGSCYYVLJYXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-19-17-20(2)25-24(18-19)34-27(29-25)31(16-15-30-14-6-13-28-30)26(32)21-9-11-23(12-10-21)33-22-7-4-3-5-8-22/h3-14,17-18H,15-16H2,1-2H3.

What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide?

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 468.58 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30462246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).