3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide

C23H24N8OS — CID 166579293

About 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide

3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide (PubChem CID 166579293) has the molecular formula C23H24N8OS and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide
• PubChem CID: 166579293
• Molecular Formula: C23H24N8OS
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.18
• IUPAC Name: 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide
• SMILES: Cc1csc(C2(NC(=O)c3cccc(NCc4nnc(-c5ccncn5)n4C)c3)CCC2)n1
• InChI: InChI=1S/C23H24N8OS/c1-15-13-33-22(27-15)23(8-4-9-23)28-21(32)16-5-3-6-17(11-16)25-12-19-29-30-20(31(19)2)18-7-10-24-14-26-18/h3,5-7,10-11,13-14,25H,4,8-9,12H2,1-2H3,(H,28,32)
• InChIKey: YACFMWMZRCYEAC-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide?

The IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide (CID 166579293) is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide.

What is the SMILES notation for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide?

The canonical SMILES for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide is Cc1csc(C2(NC(=O)c3cccc(NCc4nnc(-c5ccncn5)n4C)c3)CCC2)n1.

What is the InChIKey of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide?

The InChIKey is YACFMWMZRCYEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8OS/c1-15-13-33-22(27-15)23(8-4-9-23)28-21(32)16-5-3-6-17(11-16)25-12-19-29-30-20(31(19)2)18-7-10-24-14-26-18/h3,5-7,10-11,13-14,25H,4,8-9,12H2,1-2H3,(H,28,32).

What are the key properties of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide?

3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide has a molecular weight of 460.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide is sourced from PubChem (CID 166579293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).