N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide

C25H22N6O2S — CID 122310918

About N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide

N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 122310918) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 122310918
• Molecular Formula: C25H22N6O2S
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.15
• IUPAC Name: N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide
• SMILES: Cc1nc(Oc2ccc(NC(=O)c3nc4ccccc4s3)cc2)cc(-n2nc(C)c(C)c2C)n1
• InChI: InChI=1S/C25H22N6O2S/c1-14-15(2)30-31(16(14)3)22-13-23(27-17(4)26-22)33-19-11-9-18(10-12-19)28-24(32)25-29-20-7-5-6-8-21(20)34-25/h5-13H,1-4H3,(H,28,32)
• InChIKey: GBCBQMRAXWJNMD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide (CID 122310918) is N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide is Cc1nc(Oc2ccc(NC(=O)c3nc4ccccc4s3)cc2)cc(-n2nc(C)c(C)c2C)n1.

What is the InChIKey of N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is GBCBQMRAXWJNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-14-15(2)30-31(16(14)3)22-13-23(27-17(4)26-22)33-19-11-9-18(10-12-19)28-24(32)25-29-20-7-5-6-8-21(20)34-25/h5-13H,1-4H3,(H,28,32).

What are the key properties of N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide?

N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 122310918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).