2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

C29H23F3N6O2S — CID 24864042

About 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 24864042) has the molecular formula C29H23F3N6O2S and a molecular weight of 576.60 g/mol. Its IUPAC name is 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 24864042
• Molecular Formula: C29H23F3N6O2S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.16
• IUPAC Name: 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
• SMILES: Cc1cc(Nc2nc3ccc(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)cc3s2)nc(C)n1
• InChI: InChI=1S/C29H23F3N6O2S/c1-15-7-9-21(35-26(39)18-5-4-6-20(12-18)29(30,31)32)14-23(15)36-27(40)19-8-10-22-24(13-19)41-28(37-22)38-25-11-16(2)33-17(3)34-25/h4-14H,1-3H3,(H,35,39)(H,36,40)(H,33,34,37,38)
• InChIKey: JWOFRPYHDHHNFC-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (CID 24864042) is 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is Cc1cc(Nc2nc3ccc(C(=O)Nc4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)cc3s2)nc(C)n1.

What is the InChIKey of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is JWOFRPYHDHHNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2S/c1-15-7-9-21(35-26(39)18-5-4-6-20(12-18)29(30,31)32)14-23(15)36-27(40)19-8-10-22-24(13-19)41-28(37-22)38-25-11-16(2)33-17(3)34-25/h4-14H,1-3H3,(H,35,39)(H,36,40)(H,33,34,37,38).

What are the key properties of 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?

2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 7.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 24864042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).