N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide

C23H24N4OS — CID 50880375

About N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide

N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide (PubChem CID 50880375) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
• PubChem CID: 50880375
• Molecular Formula: C23H24N4OS
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.17
• IUPAC Name: N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide
• SMILES: CCc1ccc(C(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1
• InChI: InChI=1S/C23H24N4OS/c1-6-17-7-9-18(10-8-17)22(28)25-20-13(2)11-19-21(16(20)5)29-23(24-19)27-15(4)12-14(3)26-27/h7-12H,6H2,1-5H3,(H,25,28)
• InChIKey: SKUSWZHQDUGLNX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide?

The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide (CID 50880375) is N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide.

What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide?

The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide is CCc1ccc(C(=O)Nc2c(C)cc3nc(-n4nc(C)cc4C)sc3c2C)cc1.

What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide?

The InChIKey is SKUSWZHQDUGLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-6-17-7-9-18(10-8-17)22(28)25-20-13(2)11-19-21(16(20)5)29-23(24-19)27-15(4)12-14(3)26-27/h7-12H,6H2,1-5H3,(H,25,28).

What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide?

N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide has a molecular weight of 404.54 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-dimethylpyrazol-1-yl)-5,7-dimethyl-1,3-benzothiazol-6-yl]-4-ethylbenzamide is sourced from PubChem (CID 50880375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).