N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C25H26N4OS2 — CID 31116988

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 31116988) has the molecular formula C25H26N4OS2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
• PubChem CID: 31116988
• Molecular Formula: C25H26N4OS2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.15
• IUPAC Name: N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
• SMILES: Cc1nc(CSc2ccc(C(=O)NCc3c(C)nn(Cc4ccccc4)c3C)cc2)cs1
• InChI: InChI=1S/C25H26N4OS2/c1-17-24(18(2)29(28-17)14-20-7-5-4-6-8-20)13-26-25(30)21-9-11-23(12-10-21)32-16-22-15-31-19(3)27-22/h4-12,15H,13-14,16H2,1-3H3,(H,26,30)
• InChIKey: PHULONLLSPBTKV-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 31116988) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccc(C(=O)NCc3c(C)nn(Cc4ccccc4)c3C)cc2)cs1.

What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The InChIKey is PHULONLLSPBTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS2/c1-17-24(18(2)29(28-17)14-20-7-5-4-6-8-20)13-26-25(30)21-9-11-23(12-10-21)32-16-22-15-31-19(3)27-22/h4-12,15H,13-14,16H2,1-3H3,(H,26,30).

What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 462.64 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 31116988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).